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

C22H36O5 — CID 54088899

IUPACmethyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCOCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C22H36O5/c1-22(2,15-16-26-3)14-8-9-17-12-13-19(23)18(17)10-6-5-7-11-20(24)21(25)27-4/h8-9,17-18H,5-7,10-16H2,1-4H3/t17-,18+/m0/s1
InChIKeyMSLXRWGQKNXTAY-ZWKOTPCHSA-N
MW380.53 g/mol
LogP4.28
Rot. Bonds13

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

methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate (PubChem CID 54088899) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
PubChem CID54088899
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCOCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C22H36O5/c1-22(2,15-16-26-3)14-8-9-17-12-13-19(23)18(17)10-6-5-7-11-20(24)21(25)27-4/h8-9,17-18H,5-7,10-16H2,1-4H3/t17-,18+/m0/s1
InChIKeyMSLXRWGQKNXTAY-ZWKOTPCHSA-N
XLogP4.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.28
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-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate (CID 54088899) is methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate is COCCC(C)(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-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The InChIKey is MSLXRWGQKNXTAY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H36O5/c1-22(2,15-16-26-3)14-8-9-17-12-13-19(23)18(17)10-6-5-7-11-20(24)21(25)27-4/h8-9,17-18H,5-7,10-16H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate has a molecular weight of 380.53 g/mol, XLogP of 4.28, 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-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54088899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).