methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate

C19H34O6S — CID 70588563

IUPACmethyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCOCC(C)(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C19H34O6S/c1-4-25-12-19(2,23)13-26-18-14(15(20)11-16(18)21)9-7-5-6-8-10-17(22)24-3/h14,16,18,21,23H,4-13H2,1-3H3/t14-,16?,18+,19?/m0/s1
InChIKeyAWFSJZIXIXDZBB-ZUKISOHSSA-N
MW390.54 g/mol
LogP2.34
Rot. Bonds13

About methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate

methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 70588563) has the molecular formula C19H34O6S and a molecular weight of 390.54 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID70588563
Molecular FormulaC19H34O6S
Molecular Weight390.54 g/mol
Exact Mass390.21
IUPAC Namemethyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCOCC(C)(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C19H34O6S/c1-4-25-12-19(2,23)13-26-18-14(15(20)11-16(18)21)9-7-5-6-8-10-17(22)24-3/h14,16,18,21,23H,4-13H2,1-3H3/t14-,16?,18+,19?/m0/s1
InChIKeyAWFSJZIXIXDZBB-ZUKISOHSSA-N
XLogP2.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]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-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 70588563) is methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate is CCOCC(C)(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is AWFSJZIXIXDZBB-ZUKISOHSSA-N. The full InChI is InChI=1S/C19H34O6S/c1-4-25-12-19(2,23)13-26-18-14(15(20)11-16(18)21)9-7-5-6-8-10-17(22)24-3/h14,16,18,21,23H,4-13H2,1-3H3/t14-,16?,18+,19?/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate?
methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 390.54 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70588563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).