4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid

C31H42O6S — CID 177418403

IUPAC4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@H](SCc2ccc(C(=O)O)cc2OC)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C31H42O6S/c1-3-4-5-6-7-10-23-15-17-24(18-16-23)11-8-13-29(27(32)12-9-14-30(33)34)38-22-26-20-19-25(31(35)36)21-28(26)37-2/h8,13,15-21,27,29,32H,3-7,9-12,14,22H2,1-2H3,(H,33,34)(H,35,36)/b13-8-/t27-,29-/m0/s1
InChIKeyFDJAQZAHMLOHQY-CISYEGMTSA-N
MW542.74 g/mol
LogP6.92
Rot. Bonds19

About 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid

4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid (PubChem CID 177418403) has the molecular formula C31H42O6S and a molecular weight of 542.74 g/mol. Its IUPAC name is 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
PubChem CID177418403
Molecular FormulaC31H42O6S
Molecular Weight542.74 g/mol
Exact Mass542.27
IUPAC Name4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@H](SCc2ccc(C(=O)O)cc2OC)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C31H42O6S/c1-3-4-5-6-7-10-23-15-17-24(18-16-23)11-8-13-29(27(32)12-9-14-30(33)34)38-22-26-20-19-25(31(35)36)21-28(26)37-2/h8,13,15-21,27,29,32H,3-7,9-12,14,22H2,1-2H3,(H,33,34)(H,35,36)/b13-8-/t27-,29-/m0/s1
InChIKeyFDJAQZAHMLOHQY-CISYEGMTSA-N
XLogP6.92
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid
CID 14015564
2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015576
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 122197294
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid
CID 70487172
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849723

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid (CID 177418403) is 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid is CCCCCCCc1ccc(C/C=C\[C@H](SCc2ccc(C(=O)O)cc2OC)[C@@H](O)CCCC(=O)O)cc1.
What is the InChIKey of 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid?
The InChIKey is FDJAQZAHMLOHQY-CISYEGMTSA-N. The full InChI is InChI=1S/C31H42O6S/c1-3-4-5-6-7-10-23-15-17-24(18-16-23)11-8-13-29(27(32)12-9-14-30(33)34)38-22-26-20-19-25(31(35)36)21-28(26)37-2/h8,13,15-21,27,29,32H,3-7,9-12,14,22H2,1-2H3,(H,33,34)(H,35,36)/b13-8-/t27-,29-/m0/s1.
What are the key properties of 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid?
4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid has a molecular weight of 542.74 g/mol, XLogP of 6.92, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid is sourced from PubChem (CID 177418403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).