2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol

C20H32O2 — CID 71173532

IUPAC2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol
SMILESCCCCCCC(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIInChI=1S/C20H32O2/c1-3-4-5-6-8-15(2)16-11-12-19(20(22)14-16)17-9-7-10-18(21)13-17/h11-12,14-15,17-18,21-22H,3-10,13H2,1-2H3/t15?,17-,18+/m0/s1
InChIKeyXWCOAFYJKNTNIO-XSRYCBBQSA-N
MW304.47 g/mol
LogP5.48
Rot. Bonds7

About 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol

2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol (PubChem CID 71173532) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol.

Molecular Properties

Compound Name2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol
PubChem CID71173532
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol
SMILESCCCCCCC(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIInChI=1S/C20H32O2/c1-3-4-5-6-8-15(2)16-11-12-19(20(22)14-16)17-9-7-10-18(21)13-17/h11-12,14-15,17-18,21-22H,3-10,13H2,1-2H3/t15?,17-,18+/m0/s1
InChIKeyXWCOAFYJKNTNIO-XSRYCBBQSA-N
XLogP5.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol?
The IUPAC name of 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol (CID 71173532) is 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol.
What is the SMILES notation for 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol?
The canonical SMILES for 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol is CCCCCCC(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1.
What is the InChIKey of 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol?
The InChIKey is XWCOAFYJKNTNIO-XSRYCBBQSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-4-5-6-8-15(2)16-11-12-19(20(22)14-16)17-9-7-10-18(21)13-17/h11-12,14-15,17-18,21-22H,3-10,13H2,1-2H3/t15?,17-,18+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol?
2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol has a molecular weight of 304.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-hydroxycyclohexyl]-5-octan-2-ylphenol is sourced from PubChem (CID 71173532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).