[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

C18H18O8 — CID 10713650

IUPAC[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C2(C(/C=C(C)/C=C/C=O)OC(C)=O)OC2C1=O
InChIInChI=1S/C18H18O8/c1-10(5-4-6-19)7-15(25-12(3)21)18-14(22)8-13(9-24-11(2)20)16(23)17(18)26-18/h4-8,15,17H,9H2,1-3H3/b5-4+,10-7+
InChIKeySVNKMLNHRUIBIV-YIORLJKJSA-N
MW362.33 g/mol
LogP0.40
Rot. Bonds7

About [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (PubChem CID 10713650) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
PubChem CID10713650
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C2(C(/C=C(C)/C=C/C=O)OC(C)=O)OC2C1=O
InChIInChI=1S/C18H18O8/c1-10(5-4-6-19)7-15(25-12(3)21)18-14(22)8-13(9-24-11(2)20)16(23)17(18)26-18/h4-8,15,17H,9H2,1-3H3/b5-4+,10-7+
InChIKeySVNKMLNHRUIBIV-YIORLJKJSA-N
XLogP0.40
TPSA116.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The IUPAC name of [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (CID 10713650) is [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.
What is the SMILES notation for [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The canonical SMILES for [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is CC(=O)OCC1=CC(=O)C2(C(/C=C(C)/C=C/C=O)OC(C)=O)OC2C1=O.
What is the InChIKey of [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The InChIKey is SVNKMLNHRUIBIV-YIORLJKJSA-N. The full InChI is InChI=1S/C18H18O8/c1-10(5-4-6-19)7-15(25-12(3)21)18-14(22)8-13(9-24-11(2)20)16(23)17(18)26-18/h4-8,15,17H,9H2,1-3H3/b5-4+,10-7+.
What are the key properties of [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
[6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate has a molecular weight of 362.33 g/mol, XLogP of 0.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2E,4E)-1-acetyloxy-3-methyl-6-oxohexa-2,4-dienyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is sourced from PubChem (CID 10713650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).