4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol

C24H28O2 — CID 156871663

IUPAC4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1CCc1ccccc1
InChIInChI=1S/C24H28O2/c1-16(2)21-12-9-17(3)13-22(21)24-19(14-20(25)15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,21-22,25-26H,1,9-12H2,2-3H3/t21-,22+/m1/s1
InChIKeyCZIADHCRKVVFNB-YADHBBJMSA-N
MW348.49 g/mol
LogP5.90
Rot. Bonds5

About 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol

4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol (PubChem CID 156871663) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
PubChem CID156871663
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1CCc1ccccc1
InChIInChI=1S/C24H28O2/c1-16(2)21-12-9-17(3)13-22(21)24-19(14-20(25)15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,21-22,25-26H,1,9-12H2,2-3H3/t21-,22+/m1/s1
InChIKeyCZIADHCRKVVFNB-YADHBBJMSA-N
XLogP5.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.90
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 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol?
The IUPAC name of 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol (CID 156871663) is 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol.
What is the SMILES notation for 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol?
The canonical SMILES for 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol is C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1CCc1ccccc1.
What is the InChIKey of 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol?
The InChIKey is CZIADHCRKVVFNB-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28O2/c1-16(2)21-12-9-17(3)13-22(21)24-19(14-20(25)15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,21-22,25-26H,1,9-12H2,2-3H3/t21-,22+/m1/s1.
What are the key properties of 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol?
4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol has a molecular weight of 348.49 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol is sourced from PubChem (CID 156871663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).