[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate

C20H22O7 — CID 122399261

IUPAC[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/C(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C20H22O7/c1-14(21)25-13-20(27-16(3)23)19(26-15(2)22)12-8-7-11-18(24)17-9-5-4-6-10-17/h4-12,19-20H,13H2,1-3H3/b11-7+,12-8+/t19-,20+/m0/s1
InChIKeyBVLXLAZJIAVKCX-PRABUYISSA-N
MW374.39 g/mol
LogP2.41
Rot. Bonds9

About [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate

[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate (PubChem CID 122399261) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate
PubChem CID122399261
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/C(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C20H22O7/c1-14(21)25-13-20(27-16(3)23)19(26-15(2)22)12-8-7-11-18(24)17-9-5-4-6-10-17/h4-12,19-20H,13H2,1-3H3/b11-7+,12-8+/t19-,20+/m0/s1
InChIKeyBVLXLAZJIAVKCX-PRABUYISSA-N
XLogP2.41
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate
CID 19876920
[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
CID 98575148
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
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
1-phenylhexa-2,4-dien-1-one
CID 57351073
6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one
CID 71349861
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476
[2,3-diacetyloxy-4,5-bis(phenylhydrazinylidene)pentyl] acetate
CID 6399146

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate?
The IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate (CID 122399261) is [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate.
What is the SMILES notation for [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate?
The canonical SMILES for [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/C(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate?
The InChIKey is BVLXLAZJIAVKCX-PRABUYISSA-N. The full InChI is InChI=1S/C20H22O7/c1-14(21)25-13-20(27-16(3)23)19(26-15(2)22)12-8-7-11-18(24)17-9-5-4-6-10-17/h4-12,19-20H,13H2,1-3H3/b11-7+,12-8+/t19-,20+/m0/s1.
What are the key properties of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate?
[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate has a molecular weight of 374.39 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate is sourced from PubChem (CID 122399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).