2,8-Dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID: 623685
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| Compound Synonyms | 2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde, 50399-95-6, 2,8-dihydroxy-3-methoxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde, 6-Methoxyhemigossypol, XOXRFBVTHNRDNY-UHFFFAOYSA-, CHEBI:188638, XOXRFBVTHNRDNY-UHFFFAOYSA-N, 2,8-Dihydroxy-4-isopropyl-3-methoxy-6-methyl-1-naphthaldehyde, DS-016179, 2,8-Dihydroxy-4-isopropyl-3-methoxy-6-methyl-1-naphthaldehyde #, 1-Naphthalenecarboxaldehyde, 2,8-dihydroxy-3-methoxy-6-methyl-4-(1-methylethyl)-, 1-Naphthalenecarboxaldehyde,2,8-dihydroxy-3-methoxy-6-methyl-4-(1-methylethyl)-, InChI=1/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOXRFBVTHNRDNY-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.105 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.288 |
| Compound Name | 2,8-Dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.194959199999999 |
| Inchi | InChI=1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)OC)O)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients