8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid

C30H54O5S — CID 70439778

IUPAC8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@@H](CCCCCCCC(=O)O)[C@H](O)[C@H]1SCC(=O)O
InChIInChI=1S/C30H54O5S/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-26-23-22-25(29(35)30(26)36-24-28(33)34)19-16-14-12-15-18-21-27(31)32/h20,25,29-30,35H,2-19,21-24H2,1H3,(H,31,32)(H,33,34)/b26-20+/t25-,29+,30+/m1/s1
InChIKeyFANZFDLLAPTYFL-SMNFMTBLSA-N
MW526.82 g/mol
LogP8.39
Rot. Bonds23

About 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid

8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid (PubChem CID 70439778) has the molecular formula C30H54O5S and a molecular weight of 526.82 g/mol. Its IUPAC name is 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid.

Molecular Properties

Compound Name8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
PubChem CID70439778
Molecular FormulaC30H54O5S
Molecular Weight526.82 g/mol
Exact Mass526.37
IUPAC Name8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@@H](CCCCCCCC(=O)O)[C@H](O)[C@H]1SCC(=O)O
InChIInChI=1S/C30H54O5S/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-26-23-22-25(29(35)30(26)36-24-28(33)34)19-16-14-12-15-18-21-27(31)32/h20,25,29-30,35H,2-19,21-24H2,1H3,(H,31,32)(H,33,34)/b26-20+/t25-,29+,30+/m1/s1
InChIKeyFANZFDLLAPTYFL-SMNFMTBLSA-N
XLogP8.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
CID 70350412
2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
CID 70439621
2-[(1S,2S,3S,4E)-2-hydroxy-3-[2-(methylamino)-2-oxoethyl]sulfanyl-4-tetradecylidenecyclohexyl]-N-methylacetamide
CID 70439644
4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
CID 88599727
ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
CID 70350422
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350448
7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
CID 88633091
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid
CID 54546160

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid?
The IUPAC name of 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid (CID 70439778) is 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid.
What is the SMILES notation for 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid?
The canonical SMILES for 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid is CCCCCCCCCCCCC/C=C1\CC[C@@H](CCCCCCCC(=O)O)[C@H](O)[C@H]1SCC(=O)O.
What is the InChIKey of 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid?
The InChIKey is FANZFDLLAPTYFL-SMNFMTBLSA-N. The full InChI is InChI=1S/C30H54O5S/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-26-23-22-25(29(35)30(26)36-24-28(33)34)19-16-14-12-15-18-21-27(31)32/h20,25,29-30,35H,2-19,21-24H2,1H3,(H,31,32)(H,33,34)/b26-20+/t25-,29+,30+/m1/s1.
What are the key properties of 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid?
8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid has a molecular weight of 526.82 g/mol, XLogP of 8.39, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid is sourced from PubChem (CID 70439778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).