2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol

C25H42O3 — CID 71046279

IUPAC2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)c([C@@H]2CC(CO)CC[C@H]2C(C)C)c(O)c1
InChIInChI=1S/C25H42O3/c1-6-7-8-9-12-25(4,5)19-14-22(27)24(23(28)15-19)21-13-18(16-26)10-11-20(21)17(2)3/h14-15,17-18,20-21,26-28H,6-13,16H2,1-5H3/t18?,20-,21+/m0/s1
InChIKeyVOMAJJKZPOGCBL-QYAPWVIVSA-N
MW390.61 g/mol
LogP6.49
Rot. Bonds9

About 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol

2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol (PubChem CID 71046279) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
PubChem CID71046279
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)c([C@@H]2CC(CO)CC[C@H]2C(C)C)c(O)c1
InChIInChI=1S/C25H42O3/c1-6-7-8-9-12-25(4,5)19-14-22(27)24(23(28)15-19)21-13-18(16-26)10-11-20(21)17(2)3/h14-15,17-18,20-21,26-28H,6-13,16H2,1-5H3/t18?,20-,21+/m0/s1
InChIKeyVOMAJJKZPOGCBL-QYAPWVIVSA-N
XLogP6.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
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
(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 90128567
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate
CID 121291451
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The IUPAC name of 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol (CID 71046279) is 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The canonical SMILES for 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol is CCCCCCC(C)(C)c1cc(O)c([C@@H]2CC(CO)CC[C@H]2C(C)C)c(O)c1.
What is the InChIKey of 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The InChIKey is VOMAJJKZPOGCBL-QYAPWVIVSA-N. The full InChI is InChI=1S/C25H42O3/c1-6-7-8-9-12-25(4,5)19-14-22(27)24(23(28)15-19)21-13-18(16-26)10-11-20(21)17(2)3/h14-15,17-18,20-21,26-28H,6-13,16H2,1-5H3/t18?,20-,21+/m0/s1.
What are the key properties of 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol?
2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol has a molecular weight of 390.61 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 71046279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).