3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one

C24H32O3 — CID 123327049

IUPAC3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
SMILESCCCCCCC(C)(C)c1cc(O)c(C2CC(=O)C3CC4C5C2C345)c(O)c1
InChIInChI=1S/C24H32O3/c1-4-5-6-7-8-23(2,3)13-9-18(26)20(19(27)10-13)14-11-17(25)15-12-16-22-21(14)24(15,16)22/h9-10,14-16,21-22,26-27H,4-8,11-12H2,1-3H3
InChIKeyJTNRXSZRXHUCKK-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.28
Rot. Bonds7

About 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one

3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one (PubChem CID 123327049) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one.

Molecular Properties

Compound Name3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
PubChem CID123327049
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
SMILESCCCCCCC(C)(C)c1cc(O)c(C2CC(=O)C3CC4C5C2C345)c(O)c1
InChIInChI=1S/C24H32O3/c1-4-5-6-7-8-23(2,3)13-9-18(26)20(19(27)10-13)14-11-17(25)15-12-16-22-21(14)24(15,16)22/h9-10,14-16,21-22,26-27H,4-8,11-12H2,1-3H3
InChIKeyJTNRXSZRXHUCKK-UHFFFAOYSA-N
XLogP5.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
(E)-4-[2-[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 59984298
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 11246164
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 90128567
4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 91330382

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one?
The IUPAC name of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one (CID 123327049) is 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one.
What is the SMILES notation for 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one?
The canonical SMILES for 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one is CCCCCCC(C)(C)c1cc(O)c(C2CC(=O)C3CC4C5C2C345)c(O)c1.
What is the InChIKey of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one?
The InChIKey is JTNRXSZRXHUCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-4-5-6-7-8-23(2,3)13-9-18(26)20(19(27)10-13)14-11-17(25)15-12-16-22-21(14)24(15,16)22/h9-10,14-16,21-22,26-27H,4-8,11-12H2,1-3H3.
What are the key properties of 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one?
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one has a molecular weight of 368.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one is sourced from PubChem (CID 123327049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).