[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate

C26H30O8 — CID 19876920

IUPAC[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(/C=C/C=C1\C(=O)C=CC1(O)CCCc1ccccc1)OC(C)=O
InChIInChI=1S/C26H30O8/c1-18(27)32-17-25(34-20(3)29)24(33-19(2)28)13-7-12-22-23(30)14-16-26(22,31)15-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-14,16,24-25,31H,8,11,15,17H2,1-3H3/b13-7+,22-12+
InChIKeyAYWCBGDHECVZND-GHATWCGMSA-N
MW470.52 g/mol
LogP2.79
Rot. Bonds11

About [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate

[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate (PubChem CID 19876920) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate
PubChem CID19876920
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(/C=C/C=C1\C(=O)C=CC1(O)CCCc1ccccc1)OC(C)=O
InChIInChI=1S/C26H30O8/c1-18(27)32-17-25(34-20(3)29)24(33-19(2)28)13-7-12-22-23(30)14-16-26(22,31)15-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-14,16,24-25,31H,8,11,15,17H2,1-3H3/b13-7+,22-12+
InChIKeyAYWCBGDHECVZND-GHATWCGMSA-N
XLogP2.79
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate
CID 122399261
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730
(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[5-hydroxy-2-(2-phenylethyl)pentyl] acetate
CID 139794591
[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate
CID 15728595
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
CID 14312025
[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
CID 98575148
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate?
The IUPAC name of [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate (CID 19876920) is [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate.
What is the SMILES notation for [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate?
The canonical SMILES for [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate is CC(=O)OCC(OC(C)=O)C(/C=C/C=C1\C(=O)C=CC1(O)CCCc1ccccc1)OC(C)=O.
What is the InChIKey of [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate?
The InChIKey is AYWCBGDHECVZND-GHATWCGMSA-N. The full InChI is InChI=1S/C26H30O8/c1-18(27)32-17-25(34-20(3)29)24(33-19(2)28)13-7-12-22-23(30)14-16-26(22,31)15-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-14,16,24-25,31H,8,11,15,17H2,1-3H3/b13-7+,22-12+.
What are the key properties of [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate?
[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate has a molecular weight of 470.52 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate is sourced from PubChem (CID 19876920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).