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

C23H34O4 — CID 11955133

IUPACmethyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34O4/c1-23(2,3)17-13-11-16(12-14-17)22-18(19(24)15-20(22)25)9-7-5-6-8-10-21(26)27-4/h11-14,18,20,22,25H,5-10,15H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyIRVWZTVUXFVHPI-CZTZKLFOSA-N
MW374.52 g/mol
LogP4.53
Rot. Bonds8

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

methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 11955133) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID11955133
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34O4/c1-23(2,3)17-13-11-16(12-14-17)22-18(19(24)15-20(22)25)9-7-5-6-8-10-21(26)27-4/h11-14,18,20,22,25H,5-10,15H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyIRVWZTVUXFVHPI-CZTZKLFOSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.53
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)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 11955133) is methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is IRVWZTVUXFVHPI-CZTZKLFOSA-N. The full InChI is InChI=1S/C23H34O4/c1-23(2,3)17-13-11-16(12-14-17)22-18(19(24)15-20(22)25)9-7-5-6-8-10-21(26)27-4/h11-14,18,20,22,25H,5-10,15H2,1-4H3/t18-,20+,22+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 374.52 g/mol, XLogP of 4.53, 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)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 11955133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).