methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate

C21H38O3S — CID 18594953

IUPACmethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H38O3S/c1-3-4-7-10-18(25)15-13-17-14-16-20(22)19(17)11-8-5-6-9-12-21(23)24-2/h17-19,25H,3-16H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeySPCRFUXWJMFOPD-LJJQOFDWSA-N
MW370.60 g/mol
LogP5.75
Rot. Bonds14

About methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate

methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate (PubChem CID 18594953) has the molecular formula C21H38O3S and a molecular weight of 370.60 g/mol. Its IUPAC name is methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
PubChem CID18594953
Molecular FormulaC21H38O3S
Molecular Weight370.60 g/mol
Exact Mass370.25
IUPAC Namemethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H38O3S/c1-3-4-7-10-18(25)15-13-17-14-16-20(22)19(17)11-8-5-6-9-12-21(23)24-2/h17-19,25H,3-16H2,1-2H3/t17-,18?,19+/m0/s1
InChIKeySPCRFUXWJMFOPD-LJJQOFDWSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate (CID 18594953) is methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate is CCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The InChIKey is SPCRFUXWJMFOPD-LJJQOFDWSA-N. The full InChI is InChI=1S/C21H38O3S/c1-3-4-7-10-18(25)15-13-17-14-16-20(22)19(17)11-8-5-6-9-12-21(23)24-2/h17-19,25H,3-16H2,1-2H3/t17-,18?,19+/m0/s1.
What are the key properties of methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate has a molecular weight of 370.60 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 18594953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).