methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate

C20H28O4 — CID 11955313

IUPACmethyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H28O4/c1-14-9-11-15(12-10-14)20-16(17(21)13-18(20)22)7-5-3-4-6-8-19(23)24-2/h9-12,16,18,20,22H,3-8,13H2,1-2H3/t16-,18+,20+/m0/s1
InChIKeyPVXQLGVDQMQKID-ILZDJORESA-N
MW332.44 g/mol
LogP3.54
Rot. Bonds8

About methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate (PubChem CID 11955313) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate
PubChem CID11955313
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H28O4/c1-14-9-11-15(12-10-14)20-16(17(21)13-18(20)22)7-5-3-4-6-8-19(23)24-2/h9-12,16,18,20,22H,3-8,13H2,1-2H3/t16-,18+,20+/m0/s1
InChIKeyPVXQLGVDQMQKID-ILZDJORESA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate (CID 11955313) is methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is PVXQLGVDQMQKID-ILZDJORESA-N. The full InChI is InChI=1S/C20H28O4/c1-14-9-11-15(12-10-14)20-16(17(21)13-18(20)22)7-5-3-4-6-8-19(23)24-2/h9-12,16,18,20,22H,3-8,13H2,1-2H3/t16-,18+,20+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 332.44 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 11955313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).