methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate

C21H36O4S — CID 54004555

IUPACmethyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCCCC(S)[C@H]1CCC(=O)[C@@H]1CC(=O)CCCCC(=O)OC
InChIInChI=1S/C21H36O4S/c1-3-4-5-6-7-11-20(26)17-13-14-19(23)18(17)15-16(22)10-8-9-12-21(24)25-2/h17-18,20,26H,3-15H2,1-2H3/t17-,18+,20?/m0/s1
InChIKeyKNXVOXTVDLISCS-IVAAQHKWSA-N
MW384.58 g/mol
LogP4.93
Rot. Bonds14

About methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate

methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate (PubChem CID 54004555) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate
PubChem CID54004555
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Namemethyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCCCC(S)[C@H]1CCC(=O)[C@@H]1CC(=O)CCCCC(=O)OC
InChIInChI=1S/C21H36O4S/c1-3-4-5-6-7-11-20(26)17-13-14-19(23)18(17)15-16(22)10-8-9-12-21(24)25-2/h17-18,20,26H,3-15H2,1-2H3/t17-,18+,20?/m0/s1
InChIKeyKNXVOXTVDLISCS-IVAAQHKWSA-N
XLogP4.93
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate with MolForge

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Related Compounds

(1S,2S)-3-oxo-2-pentylcyclopentane-1-octanoic acid methyl ester
CID 139587309
(1S,2R)-3-oxo-2-pentylcyclopentane-1-octanoic acid methyl ester
CID 139588459
Methyl 9-oxoprostanoate
CID 54261310
Methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate
CID 162578159
Cyclopentaneoctanoic acid, 3-oxo-2-pentyl-, methyl ester
CID 10358061
Ethyl 9-oxo-15-mercapto-prostanoate
CID 18594804
7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid
CID 18594852
Ethyl 15-acetylthio-9-oxo-prostanoate
CID 18594874
methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594953
7-(2-Hexyl-5-keto-cyclopentyl)-heptanoic acid, methyl ester
CID 21420521
Methyl 7-(2-oxo-5-pentylcyclopentyl)heptanoate
CID 21420522
Methyl 7-(2-octyl-5-oxocyclopentyl)heptanoate
CID 21420537

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate (CID 54004555) is methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate is CCCCCCCC(S)[C@H]1CCC(=O)[C@@H]1CC(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate?
The InChIKey is KNXVOXTVDLISCS-IVAAQHKWSA-N. The full InChI is InChI=1S/C21H36O4S/c1-3-4-5-6-7-11-20(26)17-13-14-19(23)18(17)15-16(22)10-8-9-12-21(24)25-2/h17-18,20,26H,3-15H2,1-2H3/t17-,18+,20?/m0/s1.
What are the key properties of methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate?
methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate has a molecular weight of 384.58 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 54004555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).