[(1S,6R)-6-[(1S,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 163029325

IUPAC[(1S,6R)-6-[(1S,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)[C@]2([C@H](/C=C(C)/C=C/C=O)OC(C)=O)O[C@@H]2C1=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+/t15-,17+,18+/m0/s1
InChIKeySVNKMLNHRUIBIV-QRIQFSJHSA-N
MW362.33 g/mol
LogP0.40
Rot. Bonds7

About [(1S,6R)-6-[(1S,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

[(1S,6R)-6-[(1S,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 163029325) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is [(1S,6R)-6-[(1S,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[(1S,6R)-6-[(1S,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 CID163029325
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name[(1S,6R)-6-[(1S,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)[C@]2([C@H](/C=C(C)/C=C/C=O)OC(C)=O)O[C@@H]2C1=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+/t15-,17+,18+/m0/s1
InChIKeySVNKMLNHRUIBIV-QRIQFSJHSA-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'}

Analyze [(1S,6R)-6-[(1S,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 with MolForge

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Related Compounds

(+)-Ambuic Acid
CID 637206
Ambuic Acid
CID 11152290
(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25195250
(E)-4-[(1aR,7aR,7bR)-3-[(E)-hept-1-enyl]-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl]-2-methylbut-2-enoic acid
CID 25207983
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207985
(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25209872
Flagranone A
CID 10575770
Flagranone B
CID 10713650
[(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 101921796
(E)-4-[3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 22297645
Flagranone C
CID 10664572
4-[3-Hept-1-enyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 73880685

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-[(1S,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 [(1S,6R)-6-[(1S,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 163029325) is [(1S,6R)-6-[(1S,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 [(1S,6R)-6-[(1S,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 [(1S,6R)-6-[(1S,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)[C@]2([C@H](/C=C(C)/C=C/C=O)OC(C)=O)O[C@@H]2C1=O.
What is the InChIKey of [(1S,6R)-6-[(1S,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-QRIQFSJHSA-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+/t15-,17+,18+/m0/s1.
What are the key properties of [(1S,6R)-6-[(1S,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?
[(1S,6R)-6-[(1S,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 [(1S,6R)-6-[(1S,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 163029325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).