methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate

C24H38O6 — CID 54410813

IUPACmethyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate
SMILESCCCOC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(=CC(=O)OC)OC(C)=O
InChIInChI=1S/C24H38O6/c1-6-16-29-24(3,4)15-9-10-19-13-14-22(26)21(19)12-8-7-11-20(30-18(2)25)17-23(27)28-5/h9-10,17,19,21H,6-8,11-16H2,1-5H3/t19-,21+/m0/s1
InChIKeyVTZKBKBMZKGKLH-PZJWPPBQSA-N
MW422.56 g/mol
LogP4.91
Rot. Bonds13

About methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate

methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate (PubChem CID 54410813) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate
PubChem CID54410813
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namemethyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate
SMILESCCCOC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(=CC(=O)OC)OC(C)=O
InChIInChI=1S/C24H38O6/c1-6-16-29-24(3,4)15-9-10-19-13-14-22(26)21(19)12-8-7-11-20(30-18(2)25)17-23(27)28-5/h9-10,17,19,21H,6-8,11-16H2,1-5H3/t19-,21+/m0/s1
InChIKeyVTZKBKBMZKGKLH-PZJWPPBQSA-N
XLogP4.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate (CID 54410813) is methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate is CCCOC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCC(=CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is VTZKBKBMZKGKLH-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H38O6/c1-6-16-29-24(3,4)15-9-10-19-13-14-22(26)21(19)12-8-7-11-20(30-18(2)25)17-23(27)28-5/h9-10,17,19,21H,6-8,11-16H2,1-5H3/t19-,21+/m0/s1.
What are the key properties of methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate?
methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 422.56 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 54410813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).