ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate

C24H42O4S — CID 18594874

IUPACethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)SC(C)=O
InChIInChI=1S/C24H42O4S/c1-4-6-9-12-21(29-19(3)25)17-15-20-16-18-23(26)22(20)13-10-7-8-11-14-24(27)28-5-2/h20-22H,4-18H2,1-3H3/t20-,21?,22+/m0/s1
InChIKeyDPAMZEFPGZVXPO-JAFNVKOHSA-N
MW426.66 g/mol
LogP6.49
Rot. Bonds16

About ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate

ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 18594874) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate
PubChem CID18594874
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Nameethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)SC(C)=O
InChIInChI=1S/C24H42O4S/c1-4-6-9-12-21(29-19(3)25)17-15-20-16-18-23(26)22(20)13-10-7-8-11-14-24(27)28-5-2/h20-22H,4-18H2,1-3H3/t20-,21?,22+/m0/s1
InChIKeyDPAMZEFPGZVXPO-JAFNVKOHSA-N
XLogP6.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate (CID 18594874) is ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate is CCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)SC(C)=O.
What is the InChIKey of ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is DPAMZEFPGZVXPO-JAFNVKOHSA-N. The full InChI is InChI=1S/C24H42O4S/c1-4-6-9-12-21(29-19(3)25)17-15-20-16-18-23(26)22(20)13-10-7-8-11-14-24(27)28-5-2/h20-22H,4-18H2,1-3H3/t20-,21?,22+/m0/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate?
ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 426.66 g/mol, XLogP of 6.49, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-(3-acetylsulfanyloctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 18594874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).