(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

C23H36O6 — CID 22809723

IUPAC(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCOCCC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C23H36O6/c1-17(24)29-21(22(26)27)11-7-5-6-10-19-18(12-13-20(19)25)9-8-14-23(2,3)15-16-28-4/h8-9,11,18-19H,5-7,10,12-16H2,1-4H3,(H,26,27)/b9-8+,21-11-/t18-,19+/m0/s1
InChIKeyLOFMUVNETWQMOI-YPPRGGRTSA-N
MW408.54 g/mol
LogP4.68
Rot. Bonds13

About (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 22809723) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID22809723
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCOCCC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C23H36O6/c1-17(24)29-21(22(26)27)11-7-5-6-10-19-18(12-13-20(19)25)9-8-14-23(2,3)15-16-28-4/h8-9,11,18-19H,5-7,10,12-16H2,1-4H3,(H,26,27)/b9-8+,21-11-/t18-,19+/m0/s1
InChIKeyLOFMUVNETWQMOI-YPPRGGRTSA-N
XLogP4.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CID 22809723) is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is COCCC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O.
What is the InChIKey of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is LOFMUVNETWQMOI-YPPRGGRTSA-N. The full InChI is InChI=1S/C23H36O6/c1-17(24)29-21(22(26)27)11-7-5-6-10-19-18(12-13-20(19)25)9-8-14-23(2,3)15-16-28-4/h8-9,11,18-19H,5-7,10,12-16H2,1-4H3,(H,26,27)/b9-8+,21-11-/t18-,19+/m0/s1.
What are the key properties of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4,4-dimethylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22809723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).