methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate

C26H44O5 — CID 54075316

IUPACmethyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate
SMILESCOC(=O)C(=O)CCCCC[C@@H]1[C@@H](CCCCCCCC=C(C)C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C26H44O5/c1-20(2)14-10-7-5-6-8-11-15-22-18-19-25(31-21(3)27)23(22)16-12-9-13-17-24(28)26(29)30-4/h14,22-23,25H,5-13,15-19H2,1-4H3/t22-,23+,25-/m0/s1
InChIKeyMJGQZODXXWVGGC-ARNLJNQMSA-N
MW436.63 g/mol
LogP6.33
Rot. Bonds16

About methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate

methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate (PubChem CID 54075316) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate
PubChem CID54075316
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate
SMILESCOC(=O)C(=O)CCCCC[C@@H]1[C@@H](CCCCCCCC=C(C)C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C26H44O5/c1-20(2)14-10-7-5-6-8-11-15-22-18-19-25(31-21(3)27)23(22)16-12-9-13-17-24(28)26(29)30-4/h14,22-23,25H,5-13,15-19H2,1-4H3/t22-,23+,25-/m0/s1
InChIKeyMJGQZODXXWVGGC-ARNLJNQMSA-N
XLogP6.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate (CID 54075316) is methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate is COC(=O)C(=O)CCCCC[C@@H]1[C@@H](CCCCCCCC=C(C)C)CC[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate?
The InChIKey is MJGQZODXXWVGGC-ARNLJNQMSA-N. The full InChI is InChI=1S/C26H44O5/c1-20(2)14-10-7-5-6-8-11-15-22-18-19-25(31-21(3)27)23(22)16-12-9-13-17-24(28)26(29)30-4/h14,22-23,25H,5-13,15-19H2,1-4H3/t22-,23+,25-/m0/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate?
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate has a molecular weight of 436.63 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).