[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate

C18H20O7 — CID 10569715

IUPAC[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(OC(C)=O)C(=O)C(C)=C2OC(C)=O
InChIInChI=1S/C18H20O7/c1-6-7-8-9-13(21)18-15(23-11(3)19)10(2)14(22)17(5,16(18)25-18)24-12(4)20/h6-9,16H,1-5H3/b7-6+,9-8+/t16-,17-,18+/m1/s1
InChIKeyHWQSWVPCFKQDKK-RIPNIGQKSA-N
MW348.35 g/mol
LogP1.57
Rot. Bonds5

About [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate

[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate (PubChem CID 10569715) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
PubChem CID10569715
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(OC(C)=O)C(=O)C(C)=C2OC(C)=O
InChIInChI=1S/C18H20O7/c1-6-7-8-9-13(21)18-15(23-11(3)19)10(2)14(22)17(5,16(18)25-18)24-12(4)20/h6-9,16H,1-5H3/b7-6+,9-8+/t16-,17-,18+/m1/s1
InChIKeyHWQSWVPCFKQDKK-RIPNIGQKSA-N
XLogP1.57
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate with MolForge

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Related Compounds

Flagranone A
CID 10575770
[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 21577297
[(3aS,4R,6R,7S,10E,11aS)-7-methoxy-6,10-dimethyl-3-methylidene-2,5-dioxo-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 21577298
[(3aS,4R,6R,7S,10E,11aS)-7-methoxy-6,10-dimethyl-3-methylidene-2,5-dioxo-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 21577299
(1R,2S,6R)-3-methoxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596222
Phomopsone C
CID 156582438
[(1E,3Z)-4-acetyloxy-3-[(1R,4S,6R)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 162886348
[(1E,3Z)-4-acetyloxy-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dienyl] acetate
CID 162886349
[(3aS,4R,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162914683
[(1S,6R)-6-[(1R,2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162960241
[(1S,6R)-6-[(1S,2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162960242
[3-Methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 162962102

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
The IUPAC name of [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate (CID 10569715) is [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate.
What is the SMILES notation for [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
The canonical SMILES for [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate is C/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(OC(C)=O)C(=O)C(C)=C2OC(C)=O.
What is the InChIKey of [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
The InChIKey is HWQSWVPCFKQDKK-RIPNIGQKSA-N. The full InChI is InChI=1S/C18H20O7/c1-6-7-8-9-13(21)18-15(23-11(3)19)10(2)14(22)17(5,16(18)25-18)24-12(4)20/h6-9,16H,1-5H3/b7-6+,9-8+/t16-,17-,18+/m1/s1.
What are the key properties of [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
[(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate has a molecular weight of 348.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-5-acetyloxy-1-[(2E,4E)-hexa-2,4-dienoyl]-3,5-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate is sourced from PubChem (CID 10569715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).