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[6]-Gingerdiol 3,5-diacetate

PubChem CID: 5317587

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Compound Synonyms [6]-Gingerdiol 3,5-diacetate, [3-acetyloxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl] acetate, (6)-Gingerdiol 3,5-diacetate, 3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate, (6)-Gingerdiol 3,5-diacetic acid, [6]-Gingerdiol 3,5-diacetic acid, 3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, 3,5-diacetate, (3R,5S)-, 3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, 3,5-diacetate, [R-(R*,S*)]-, (3-acetyloxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl) acetate, (3R,5S)-1-(4-Hydroxy-3-methoxyphenyl)decane-3,5-diyl diacetate, 3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, 3,5-diacetate, (R-(R*,S*))-, SCHEMBL8236669, CHEBI:169730, TFA61575, 3,5-diacetoxy-1-(4-hydroxy-3-methoxyphenyl)decane, 3-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetic acid
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 82.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles CCCCCCOC=O)C)))CCOC=O)C)))CCcccccc6)OC)))O
Heavy Atom Count 27.0
Classyfire Class Fatty acyls
Description Constituent of ginger (Zingiber officinale) rhizomes. [6]-Gingerdiol 3,5-diacetate is found in herbs and spices and ginger.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 438.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [3-acetyloxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl] acetate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohol esters
Gsk 4 400 Rule False
Molecular Formula C21H32O6
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key PXBFKEHWQRAQQD-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6190476190476191
Logs -3.709
Rotatable Bond Count 14.0
Logd 3.335
Synonyms [6]-Gingerdiol 3,5-diacetic acid, 3-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetic acid, (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoate, (3a,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-Oate, (3a,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-Oic acid, (3alpha,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-Oate, (3Α,20R,24Z)-3-hydroxy-21-oxoeupha-8,24-dien-26-Oate, (3Α,20R,24Z)-3-hydroxy-21-oxoeupha-8,24-dien-26-Oic acid, (3r,5s)-3,5-diacetoxy-1-(4-hydroxy-3-methoxyphenyl)decane
Esol Class Moderately soluble
Functional Groups COC(C)=O, cO, cOC
Compound Name [6]-Gingerdiol 3,5-diacetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 380.22
Formal Charge 0.0
Monoisotopic Mass 380.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 380.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.438226644444445
Inchi InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3
Smiles CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C
Nring 1.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohol esters

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