[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate

C26H38O5 — CID 70594913

IUPAC[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate
SMILESCCCCC=CC(C)(O)C/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)COC(C)=O
InChIInChI=1S/C26H38O5/c1-4-5-6-11-18-26(3,30)19-12-13-22-16-17-25(29)24(22)15-10-8-7-9-14-23(28)20-31-21(2)27/h8,10-13,16-18,22,24,30H,4-7,9,14-15,19-20H2,1-3H3/b10-8-,13-12+,18-11?/t22-,24+,26?/m0/s1
InChIKeyVULZWJPKLTUOMW-QSCRIZFISA-N
MW430.59 g/mol
LogP5.05
Rot. Bonds15

About [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate

[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate (PubChem CID 70594913) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate.

Molecular Properties

Compound Name[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate
PubChem CID70594913
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate
SMILESCCCCC=CC(C)(O)C/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)COC(C)=O
InChIInChI=1S/C26H38O5/c1-4-5-6-11-18-26(3,30)19-12-13-22-16-17-25(29)24(22)15-10-8-7-9-14-23(28)20-31-21(2)27/h8,10-13,16-18,22,24,30H,4-7,9,14-15,19-20H2,1-3H3/b10-8-,13-12+,18-11?/t22-,24+,26?/m0/s1
InChIKeyVULZWJPKLTUOMW-QSCRIZFISA-N
XLogP5.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596792
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57305316
(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931

Frequently Asked Questions

What is the IUPAC name of [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate?
The IUPAC name of [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate (CID 70594913) is [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate.
What is the SMILES notation for [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate?
The canonical SMILES for [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate is CCCCC=CC(C)(O)C/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)COC(C)=O.
What is the InChIKey of [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate?
The InChIKey is VULZWJPKLTUOMW-QSCRIZFISA-N. The full InChI is InChI=1S/C26H38O5/c1-4-5-6-11-18-26(3,30)19-12-13-22-16-17-25(29)24(22)15-10-8-7-9-14-23(28)20-31-21(2)27/h8,10-13,16-18,22,24,30H,4-7,9,14-15,19-20H2,1-3H3/b10-8-,13-12+,18-11?/t22-,24+,26?/m0/s1.
What are the key properties of [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate?
[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate has a molecular weight of 430.59 g/mol, XLogP of 5.05, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate is sourced from PubChem (CID 70594913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).