methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate

C21H34O5 — CID 54189439

IUPACmethyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCOCCC(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C21H34O5/c1-16(14-15-25-2)8-7-9-17-12-13-19(22)18(17)10-5-4-6-11-20(23)21(24)26-3/h7,9,16-18H,4-6,8,10-15H2,1-3H3/t16?,17-,18+/m0/s1
InChIKeyPHLPQCWYYDCGSY-UQJFVLDMSA-N
MW366.50 g/mol
LogP3.89
Rot. Bonds13

About methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate

methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate (PubChem CID 54189439) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
PubChem CID54189439
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCOCCC(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C21H34O5/c1-16(14-15-25-2)8-7-9-17-12-13-19(22)18(17)10-5-4-6-11-20(23)21(24)26-3/h7,9,16-18H,4-6,8,10-15H2,1-3H3/t16?,17-,18+/m0/s1
InChIKeyPHLPQCWYYDCGSY-UQJFVLDMSA-N
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.89
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,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate (CID 54189439) is methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate is COCCC(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The InChIKey is PHLPQCWYYDCGSY-UQJFVLDMSA-N. The full InChI is InChI=1S/C21H34O5/c1-16(14-15-25-2)8-7-9-17-12-13-19(22)18(17)10-5-4-6-11-20(23)21(24)26-3/h7,9,16-18H,4-6,8,10-15H2,1-3H3/t16?,17-,18+/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate has a molecular weight of 366.50 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54189439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).