4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid

C23H24O4 — CID 146453758

IUPAC4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C(=O)O)cc2)cc1O
InChIInChI=1S/C23H24O4/c1-13(2)18-9-4-14(3)10-19(18)22-20(24)11-17(12-21(22)25)15-5-7-16(8-6-15)23(26)27/h5-8,10-12,18-19,24-25H,1,4,9H2,2-3H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyIKBPXJIUUNCLCK-RBUKOAKNSA-N
MW364.44 g/mol
LogP5.48
Rot. Bonds4

About 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid

4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid (PubChem CID 146453758) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid
PubChem CID146453758
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C(=O)O)cc2)cc1O
InChIInChI=1S/C23H24O4/c1-13(2)18-9-4-14(3)10-19(18)22-20(24)11-17(12-21(22)25)15-5-7-16(8-6-15)23(26)27/h5-8,10-12,18-19,24-25H,1,4,9H2,2-3H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyIKBPXJIUUNCLCK-RBUKOAKNSA-N
XLogP5.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 158896633
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 134237519
2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]butanoic acid
CID 175767065
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155605936
2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid
CID 175370865
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-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 164531201
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate
CID 140748281
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
CID 139026091

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid (CID 146453758) is 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C(=O)O)cc2)cc1O.
What is the InChIKey of 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid?
The InChIKey is IKBPXJIUUNCLCK-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H24O4/c1-13(2)18-9-4-14(3)10-19(18)22-20(24)11-17(12-21(22)25)15-5-7-16(8-6-15)23(26)27/h5-8,10-12,18-19,24-25H,1,4,9H2,2-3H3,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid?
4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid has a molecular weight of 364.44 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 146453758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).