3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid

C28H50O5S — CID 70350448

IUPAC3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
SMILESCCCCCCCCCCCCCC=C1CC[C@@](C)(CCC(=O)O)[C@@H](O)[C@@H]1SCCC(=O)OC
InChIInChI=1S/C28H50O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-20-28(2,21-18-24(29)30)27(32)26(23)34-22-19-25(31)33-3/h16,26-27,32H,4-15,17-22H2,1-3H3,(H,29,30)/t26-,27+,28+/m1/s1
InChIKeyRWEYSIZDASOICE-PKTNWEFCSA-N
MW498.77 g/mol
LogP7.30
Rot. Bonds19

About 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid

3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid (PubChem CID 70350448) has the molecular formula C28H50O5S and a molecular weight of 498.77 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
PubChem CID70350448
Molecular FormulaC28H50O5S
Molecular Weight498.77 g/mol
Exact Mass498.34
IUPAC Name3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
SMILESCCCCCCCCCCCCCC=C1CC[C@@](C)(CCC(=O)O)[C@@H](O)[C@@H]1SCCC(=O)OC
InChIInChI=1S/C28H50O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-20-28(2,21-18-24(29)30)27(32)26(23)34-22-19-25(31)33-3/h16,26-27,32H,4-15,17-22H2,1-3H3,(H,29,30)/t26-,27+,28+/m1/s1
InChIKeyRWEYSIZDASOICE-PKTNWEFCSA-N
XLogP7.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 57.30
H-Bond Donors ≤ 52
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 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic 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

3-[(1S,2S,3S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350242
methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 57211613
2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
CID 70350412
8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
CID 70439778
2-[(1R,2R,3R,4E)-3-[2-(carboxymethylamino)-2-oxoethyl]sulfanyl-2-hydroxy-4-tetradecylidenecyclohexyl]acetic acid
CID 70439621
ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
CID 70350422
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
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
dimethyl butanedioate;hexanoic acid
CID 174884800
methyl (Z)-octadec-9-enoate;oxolane-2,5-dione
CID 175105186

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid (CID 70350448) is 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid is CCCCCCCCCCCCCC=C1CC[C@@](C)(CCC(=O)O)[C@@H](O)[C@@H]1SCCC(=O)OC.
What is the InChIKey of 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid?
The InChIKey is RWEYSIZDASOICE-PKTNWEFCSA-N. The full InChI is InChI=1S/C28H50O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-20-28(2,21-18-24(29)30)27(32)26(23)34-22-19-25(31)33-3/h16,26-27,32H,4-15,17-22H2,1-3H3,(H,29,30)/t26-,27+,28+/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid?
3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid has a molecular weight of 498.77 g/mol, XLogP of 7.30, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid is sourced from PubChem (CID 70350448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).