methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate

C21H34O5S2 — CID 10646311

IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H34O5S2/c1-26-20(25)8-5-3-2-4-7-16-17(19(24)13-18(16)23)11-10-15(22)14-28-21-9-6-12-27-21/h6,9,12,15-19,22-24H,2-5,7-8,10-11,13-14H2,1H3/t15?,16-,17-,18+,19-/m1/s1
InChIKeyQPTFLBNNSDFUER-DMTQGNSDSA-N
MW430.63 g/mol
LogP3.85
Rot. Bonds13

About methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate (PubChem CID 10646311) has the molecular formula C21H34O5S2 and a molecular weight of 430.63 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
PubChem CID10646311
Molecular FormulaC21H34O5S2
Molecular Weight430.63 g/mol
Exact Mass430.18
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H34O5S2/c1-26-20(25)8-5-3-2-4-7-16-17(19(24)13-18(16)23)11-10-15(22)14-28-21-9-6-12-27-21/h6,9,12,15-19,22-24H,2-5,7-8,10-11,13-14H2,1H3/t15?,16-,17-,18+,19-/m1/s1
InChIKeyQPTFLBNNSDFUER-DMTQGNSDSA-N
XLogP3.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate (CID 10646311) is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate?
The InChIKey is QPTFLBNNSDFUER-DMTQGNSDSA-N. The full InChI is InChI=1S/C21H34O5S2/c1-26-20(25)8-5-3-2-4-7-16-17(19(24)13-18(16)23)11-10-15(22)14-28-21-9-6-12-27-21/h6,9,12,15-19,22-24H,2-5,7-8,10-11,13-14H2,1H3/t15?,16-,17-,18+,19-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate has a molecular weight of 430.63 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate is sourced from PubChem (CID 10646311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).