2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol

C25H32O2 — CID 71177739

IUPAC2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol
SMILESCC1=CC[C@@H](C(C)C)[C@H](c2c(O)cc(C(C)(C)c3ccccc3)cc2O)C1
InChIInChI=1S/C25H32O2/c1-16(2)20-12-11-17(3)13-21(20)24-22(26)14-19(15-23(24)27)25(4,5)18-9-7-6-8-10-18/h6-11,14-16,20-21,26-27H,12-13H2,1-5H3/t20-,21+/m0/s1
InChIKeyGOUBLCFRJNNLKB-LEWJYISDSA-N
MW364.53 g/mol
LogP6.52
Rot. Bonds4

About 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol

2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol (PubChem CID 71177739) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol
PubChem CID71177739
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol
SMILESCC1=CC[C@@H](C(C)C)[C@H](c2c(O)cc(C(C)(C)c3ccccc3)cc2O)C1
InChIInChI=1S/C25H32O2/c1-16(2)20-12-11-17(3)13-21(20)24-22(26)14-19(15-23(24)27)25(4,5)18-9-7-6-8-10-18/h6-11,14-16,20-21,26-27H,12-13H2,1-5H3/t20-,21+/m0/s1
InChIKeyGOUBLCFRJNNLKB-LEWJYISDSA-N
XLogP6.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol?
The IUPAC name of 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol (CID 71177739) is 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol?
The canonical SMILES for 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol is CC1=CC[C@@H](C(C)C)[C@H](c2c(O)cc(C(C)(C)c3ccccc3)cc2O)C1.
What is the InChIKey of 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol?
The InChIKey is GOUBLCFRJNNLKB-LEWJYISDSA-N. The full InChI is InChI=1S/C25H32O2/c1-16(2)20-12-11-17(3)13-21(20)24-22(26)14-19(15-23(24)27)25(4,5)18-9-7-6-8-10-18/h6-11,14-16,20-21,26-27H,12-13H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol?
2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol has a molecular weight of 364.53 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]-5-(2-phenylpropan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 71177739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).