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(1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

PubChem CID: 5471228

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Compound Synonyms Labd-13-ene-8,15-diol, 10267-31-9, (E)-Labd-13-ene-8,15-diol, (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, Labd-13(E)-ene-8, A,15-diol, labd-13(e)-ene-8alpha,15-diol, NSC709593, SCHEMBL3970172, CHEMBL1644112, 8Alpha,15-Dihydroxy-13Elabdene, Labd-13(E)-ene-8,15-diol, CHEBI:192824, HY-N3411, KAA26731, Labd-13-ene-8, (8R)-trans-, (13E)-13-Labdene-8,15-diol, AKOS022184828, NSC-709593, FS-10083, CS-0024159, 13E-Labdene-8,15-diol, Copal-8,15-diol, F92760, 2-Naphthalenol,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-, 2-Naphthalenol,5,5,8a-tetreamethyl-, [1R-[1.alpha.(E),2.beta.,4a.beta.,8a.alpha.]]-, [1R-[1alpha(E),2beta,4abeta,8aalpha]]-Decahydro-1-(5-hydroxy-3-methyl-3-pentenyl)-2,5,5,8a-tetramethyl-2-naphthalenol
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 425.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id O42275
Iupac Name (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Prediction Hob 1.0
Xlogp 5.1
Molecular Formula C20H36O2
Prediction Swissadme 0.0
Inchi Key LEOHDQKUMQKLMP-NUKBDRAPSA-N
Fcsp3 0.9
Logs -4.825
Rotatable Bond Count 4.0
Logd 4.056
Compound Name (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Prediction Hob Swissadme 0.0
Exact Mass 308.272
Formal Charge 0.0
Monoisotopic Mass 308.272
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 308.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -4.701737199999999
Inchi InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1
Smiles C/C(=C\CO)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
Nring 2.0
Defined Bond Stereocenter Count 1.0