2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C48H72O6 — CID 145383676

IUPAC2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O.C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O.CCC(C)C
InChIInChI=1S/C22H30O4.C21H30O2.C5H12/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3;1-4-5(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26);11-13,17-18,22-23H,2,5-10H2,1,3-4H3;5H,4H2,1-3H3/t16-,17?;17-,18?;/m00./s1
InChIKeyZFBGWUXEGOOISO-ISNRUYNGSA-N
MW745.10 g/mol
LogP13.44
Rot. Bonds14

About 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 145383676) has the molecular formula C48H72O6 and a molecular weight of 745.10 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID145383676
Molecular FormulaC48H72O6
Molecular Weight745.10 g/mol
Exact Mass744.53
IUPAC Name2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O.C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O.CCC(C)C
InChIInChI=1S/C22H30O4.C21H30O2.C5H12/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3;1-4-5(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26);11-13,17-18,22-23H,2,5-10H2,1,3-4H3;5H,4H2,1-3H3/t16-,17?;17-,18?;/m00./s1
InChIKeyZFBGWUXEGOOISO-ISNRUYNGSA-N
XLogP13.44
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.10
LogP ≤ 513.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol with MolForge

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Related Compounds

2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 129189725
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 161370734
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
CID 158233633

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 145383676) is 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O.C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O.CCC(C)C.
What is the InChIKey of 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is ZFBGWUXEGOOISO-ISNRUYNGSA-N. The full InChI is InChI=1S/C22H30O4.C21H30O2.C5H12/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3;1-4-5(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26);11-13,17-18,22-23H,2,5-10H2,1,3-4H3;5H,4H2,1-3H3/t16-,17?;17-,18?;/m00./s1.
What are the key properties of 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 745.10 g/mol, XLogP of 13.44, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 145383676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).