methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate

C23H36O6 — CID 70590140

IUPACmethyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCOCCC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)OC
InChIInChI=1S/C23H36O6/c1-17(15-16-27-3)9-8-10-19-13-14-21(25)20(19)11-6-5-7-12-22(23(26)28-4)29-18(2)24/h8,10,12,17,19-20H,5-7,9,11,13-16H2,1-4H3/b10-8+,22-12-/t17?,19-,20+/m0/s1
InChIKeyQCUKJNDOGDUEDF-MJNNICMOSA-N
MW408.54 g/mol
LogP4.38
Rot. Bonds13

About methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate

methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate (PubChem CID 70590140) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate
PubChem CID70590140
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCOCCC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)OC
InChIInChI=1S/C23H36O6/c1-17(15-16-27-3)9-8-10-19-13-14-21(25)20(19)11-6-5-7-12-22(23(26)28-4)29-18(2)24/h8,10,12,17,19-20H,5-7,9,11,13-16H2,1-4H3/b10-8+,22-12-/t17?,19-,20+/m0/s1
InChIKeyQCUKJNDOGDUEDF-MJNNICMOSA-N
XLogP4.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate (CID 70590140) is methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate is COCCC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is QCUKJNDOGDUEDF-MJNNICMOSA-N. The full InChI is InChI=1S/C23H36O6/c1-17(15-16-27-3)9-8-10-19-13-14-21(25)20(19)11-6-5-7-12-22(23(26)28-4)29-18(2)24/h8,10,12,17,19-20H,5-7,9,11,13-16H2,1-4H3/b10-8+,22-12-/t17?,19-,20+/m0/s1.
What are the key properties of methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate?
methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 408.54 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 70590140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).