(3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate

C22H30O8 — CID 163066017

IUPAC(3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC1CCC=CC(OC(C)=O)C(OC(C)=O)C(CCC)OC1=O
InChIInChI=1S/C22H30O8/c1-5-7-8-14-20(25)29-19-13-10-9-12-18(27-15(3)23)21(28-16(4)24)17(11-6-2)30-22(19)26/h5,7-9,12,14,17-19,21H,6,10-11,13H2,1-4H3
InChIKeyYIEDBQBSGKLDQQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.96
Rot. Bonds7

About (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate

(3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate (PubChem CID 163066017) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate.

Molecular Properties

Compound Name(3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate
PubChem CID163066017
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name(3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC1CCC=CC(OC(C)=O)C(OC(C)=O)C(CCC)OC1=O
InChIInChI=1S/C22H30O8/c1-5-7-8-14-20(25)29-19-13-10-9-12-18(27-15(3)23)21(28-16(4)24)17(11-6-2)30-22(19)26/h5,7-9,12,14,17-19,21H,6,10-11,13H2,1-4H3
InChIKeyYIEDBQBSGKLDQQ-UHFFFAOYSA-N
XLogP2.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
CID 12966557
[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
CID 139587148
(2R,3S,4S,5Z,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 139583715
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898
[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate
CID 90826132
(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102134456
5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
CID 53307523
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
1-(2-methoxycyclohex-3-en-1-yl)propan-1-one
CID 76582081

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate?
The IUPAC name of (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate (CID 163066017) is (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate.
What is the SMILES notation for (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate?
The canonical SMILES for (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate is CC=CC=CC(=O)OC1CCC=CC(OC(C)=O)C(OC(C)=O)C(CCC)OC1=O.
What is the InChIKey of (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate?
The InChIKey is YIEDBQBSGKLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-5-7-8-14-20(25)29-19-13-10-9-12-18(27-15(3)23)21(28-16(4)24)17(11-6-2)30-22(19)26/h5,7-9,12,14,17-19,21H,6,10-11,13H2,1-4H3.
What are the key properties of (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate?
(3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate has a molecular weight of 422.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate is sourced from PubChem (CID 163066017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).