[(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

C26H32O7 — CID 162960241

IUPAC[(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
SMILESCC(=O)OCC1=CC(=O)[C@]2([C@@H](/C=C(C)/C=C/C=C(\C)CCC=C(C)C)OC(C)=O)O[C@@H]2C1=O
InChIInChI=1S/C26H32O7/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-23(32-20(6)28)26-22(29)14-21(15-31-19(5)27)24(30)25(26)33-26/h8-9,11-14,23,25H,7,10,15H2,1-6H3/b12-8+,17-11+,18-13+/t23-,25-,26-/m1/s1
InChIKeyPJRVHWMZLRRRMF-KBLMXUQPSA-N
MW456.54 g/mol
LogP3.89
Rot. Bonds10

About [(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

[(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 (PubChem CID 162960241) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162960241
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name[(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
SMILESCC(=O)OCC1=CC(=O)[C@]2([C@@H](/C=C(C)/C=C/C=C(\C)CCC=C(C)C)OC(C)=O)O[C@@H]2C1=O
InChIInChI=1S/C26H32O7/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-23(32-20(6)28)26-22(29)14-21(15-31-19(5)27)24(30)25(26)33-26/h8-9,11-14,23,25H,7,10,15H2,1-6H3/b12-8+,17-11+,18-13+/t23-,25-,26-/m1/s1
InChIKeyPJRVHWMZLRRRMF-KBLMXUQPSA-N
XLogP3.89
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(+)-Ambuic Acid
CID 637206
Ambuic Acid
CID 11152290
Pestalic acid E
CID 139590833
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1=CC(=O)[C@]2([C@@H](/C=C(C)/C=C/C=C(\C)CCC=C(C)C)OC(C)=O)O[C@@H]2C1=O.
What is the InChIKey of [(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?
The InChIKey is PJRVHWMZLRRRMF-KBLMXUQPSA-N. The full InChI is InChI=1S/C26H32O7/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-23(32-20(6)28)26-22(29)14-21(15-31-19(5)27)24(30)25(26)33-26/h8-9,11-14,23,25H,7,10,15H2,1-6H3/b12-8+,17-11+,18-13+/t23-,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 456.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162960241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).