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

C26H32O2 — CID 164543708

IUPAC4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCc1ccccc1
InChIInChI=1S/C26H32O2/c1-18(2)23-14-13-19(3)15-24(23)26-21(16-22(27)17-25(26)28)12-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,15-17,23-24,27-28H,1,7-8,11-14H2,2-3H3/t23-,24+/m0/s1
InChIKeyJFXRCENBJWGZMZ-BJKOFHAPSA-N
MW376.54 g/mol
LogP6.68
Rot. Bonds7

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

4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol (PubChem CID 164543708) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol
PubChem CID164543708
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCc1ccccc1
InChIInChI=1S/C26H32O2/c1-18(2)23-14-13-19(3)15-24(23)26-21(16-22(27)17-25(26)28)12-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,15-17,23-24,27-28H,1,7-8,11-14H2,2-3H3/t23-,24+/m0/s1
InChIKeyJFXRCENBJWGZMZ-BJKOFHAPSA-N
XLogP6.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 156871663
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
CID 118620177
3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)phenol
CID 164818433
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 166012040
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol?
The IUPAC name of 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol (CID 164543708) is 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol.
What is the SMILES notation for 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol?
The canonical SMILES for 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCc1ccccc1.
What is the InChIKey of 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol?
The InChIKey is JFXRCENBJWGZMZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H32O2/c1-18(2)23-14-13-19(3)15-24(23)26-21(16-22(27)17-25(26)28)12-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,15-17,23-24,27-28H,1,7-8,11-14H2,2-3H3/t23-,24+/m0/s1.
What are the key properties of 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol?
4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol has a molecular weight of 376.54 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol is sourced from PubChem (CID 164543708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).