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

C22H34O6 — CID 22809724

IUPAC(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCOCCC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C22H34O6/c1-16(14-15-27-3)8-7-9-18-12-13-20(24)19(18)10-5-4-6-11-21(22(25)26)28-17(2)23/h7,9,11,16,18-19H,4-6,8,10,12-15H2,1-3H3,(H,25,26)/b9-7+,21-11-/t16?,18-,19+/m0/s1
InChIKeyKYEXTOOOBDCAIR-JQRATYEISA-N
MW394.51 g/mol
LogP4.29
Rot. Bonds13

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

(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 22809724) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID22809724
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCOCCC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C22H34O6/c1-16(14-15-27-3)8-7-9-18-12-13-20(24)19(18)10-5-4-6-11-21(22(25)26)28-17(2)23/h7,9,11,16,18-19H,4-6,8,10,12-15H2,1-3H3,(H,25,26)/b9-7+,21-11-/t16?,18-,19+/m0/s1
InChIKeyKYEXTOOOBDCAIR-JQRATYEISA-N
XLogP4.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.29
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-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CID 22809724) is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-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-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is COCCC(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-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is KYEXTOOOBDCAIR-JQRATYEISA-N. The full InChI is InChI=1S/C22H34O6/c1-16(14-15-27-3)8-7-9-18-12-13-20(24)19(18)10-5-4-6-11-21(22(25)26)28-17(2)23/h7,9,11,16,18-19H,4-6,8,10,12-15H2,1-3H3,(H,25,26)/b9-7+,21-11-/t16?,18-,19+/m0/s1.
What are the key properties of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.29, 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-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22809724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).