3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid

C24H38O4 — CID 13105184

IUPAC3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCC(=O)O)c(O)c1
InChIInChI=1S/C24H38O4/c1-4-5-6-7-14-24(2,3)18-10-12-20(22(26)15-18)21-16-19(25)11-8-17(21)9-13-23(27)28/h10,12,15,17,19,21,25-26H,4-9,11,13-14,16H2,1-3H3,(H,27,28)/t17-,19+,21+/m0/s1
InChIKeyULBYYRKOSDZAJX-FBBABVLZSA-N
MW390.56 g/mol
LogP5.75
Rot. Bonds10

About 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid

3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid (PubChem CID 13105184) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
PubChem CID13105184
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCC(=O)O)c(O)c1
InChIInChI=1S/C24H38O4/c1-4-5-6-7-14-24(2,3)18-10-12-20(22(26)15-18)21-16-19(25)11-8-17(21)9-13-23(27)28/h10,12,15,17,19,21,25-26H,4-9,11,13-14,16H2,1-3H3,(H,27,28)/t17-,19+,21+/m0/s1
InChIKeyULBYYRKOSDZAJX-FBBABVLZSA-N
XLogP5.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid with MolForge

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Related Compounds

2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
CID 13105178
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105187
2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105195
2-[5-hydroxy-2-(3-methoxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105202
2-[(1S,2R,5R)-5-hydroxy-2-prop-2-enylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788284
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
2-[(1S,2R,5R)-2-(2-hydroxyethyl)-5-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 170523034
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid (CID 13105184) is 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid is CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCC(=O)O)c(O)c1.
What is the InChIKey of 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid?
The InChIKey is ULBYYRKOSDZAJX-FBBABVLZSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-5-6-7-14-24(2,3)18-10-12-20(22(26)15-18)21-16-19(25)11-8-17(21)9-13-23(27)28/h10,12,15,17,19,21,25-26H,4-9,11,13-14,16H2,1-3H3,(H,27,28)/t17-,19+,21+/m0/s1.
What are the key properties of 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid?
3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid has a molecular weight of 390.56 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 13105184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).