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

C22H40O3S — CID 18594804

IUPACethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C22H40O3S/c1-3-5-8-11-19(26)16-14-18-15-17-21(23)20(18)12-9-6-7-10-13-22(24)25-4-2/h18-20,26H,3-17H2,1-2H3/t18-,19?,20+/m0/s1
InChIKeyRMYOZKBWXUGTKZ-SJBAFXMYSA-N
MW384.63 g/mol
LogP6.14
Rot. Bonds15

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

ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate (PubChem CID 18594804) has the molecular formula C22H40O3S and a molecular weight of 384.63 g/mol. Its IUPAC name is ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
PubChem CID18594804
Molecular FormulaC22H40O3S
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Nameethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C22H40O3S/c1-3-5-8-11-19(26)16-14-18-15-17-21(23)20(18)12-9-6-7-10-13-22(24)25-4-2/h18-20,26H,3-17H2,1-2H3/t18-,19?,20+/m0/s1
InChIKeyRMYOZKBWXUGTKZ-SJBAFXMYSA-N
XLogP6.14
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 56.14
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 ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate (CID 18594804) is ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate is CCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The InChIKey is RMYOZKBWXUGTKZ-SJBAFXMYSA-N. The full InChI is InChI=1S/C22H40O3S/c1-3-5-8-11-19(26)16-14-18-15-17-21(23)20(18)12-9-6-7-10-13-22(24)25-4-2/h18-20,26H,3-17H2,1-2H3/t18-,19?,20+/m0/s1.
What are the key properties of ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate has a molecular weight of 384.63 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 18594804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).