5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol

C41H48O2 — CID 101304092

IUPAC5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol
SMILESCC(c1ccccc1)C1CCCCC1c1ccc(Cc2ccc(C3CCCCC3C(C)c3ccccc3)c(O)c2)cc1O
InChIInChI=1S/C41H48O2/c1-28(32-13-5-3-6-14-32)34-17-9-11-19-36(34)38-23-21-30(26-40(38)42)25-31-22-24-39(41(43)27-31)37-20-12-10-18-35(37)29(2)33-15-7-4-8-16-33/h3-8,13-16,21-24,26-29,34-37,42-43H,9-12,17-20,25H2,1-2H3
InChIKeyXBGBDJNTHSFTOK-UHFFFAOYSA-N
MW572.83 g/mol
LogP10.84
Rot. Bonds8

About 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol

5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol (PubChem CID 101304092) has the molecular formula C41H48O2 and a molecular weight of 572.83 g/mol. Its IUPAC name is 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol.

Molecular Properties

Compound Name5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol
PubChem CID101304092
Molecular FormulaC41H48O2
Molecular Weight572.83 g/mol
Exact Mass572.37
IUPAC Name5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol
SMILESCC(c1ccccc1)C1CCCCC1c1ccc(Cc2ccc(C3CCCCC3C(C)c3ccccc3)c(O)c2)cc1O
InChIInChI=1S/C41H48O2/c1-28(32-13-5-3-6-14-32)34-17-9-11-19-36(34)38-23-21-30(26-40(38)42)25-31-22-24-39(41(43)27-31)37-20-12-10-18-35(37)29(2)33-15-7-4-8-16-33/h3-8,13-16,21-24,26-29,34-37,42-43H,9-12,17-20,25H2,1-2H3
InChIKeyXBGBDJNTHSFTOK-UHFFFAOYSA-N
XLogP10.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol?
The IUPAC name of 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol (CID 101304092) is 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol.
What is the SMILES notation for 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol?
The canonical SMILES for 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol is CC(c1ccccc1)C1CCCCC1c1ccc(Cc2ccc(C3CCCCC3C(C)c3ccccc3)c(O)c2)cc1O.
What is the InChIKey of 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol?
The InChIKey is XBGBDJNTHSFTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O2/c1-28(32-13-5-3-6-14-32)34-17-9-11-19-36(34)38-23-21-30(26-40(38)42)25-31-22-24-39(41(43)27-31)37-20-12-10-18-35(37)29(2)33-15-7-4-8-16-33/h3-8,13-16,21-24,26-29,34-37,42-43H,9-12,17-20,25H2,1-2H3.
What are the key properties of 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol?
5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol has a molecular weight of 572.83 g/mol, XLogP of 10.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-hydroxy-4-[2-(1-phenylethyl)cyclohexyl]phenyl]methyl]-2-[2-(1-phenylethyl)cyclohexyl]phenol is sourced from PubChem (CID 101304092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).