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

C18H20O7 — CID 10689050

IUPAC[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(OC(C)=O)C(OC(C)=O)=C(C)C2=O
InChIInChI=1S/C18H20O7/c1-6-7-8-9-13(21)18-14(22)10(2)15(23-11(3)19)17(5,16(18)25-18)24-12(4)20/h6-9,16H,1-5H3/b7-6+,9-8+/t16-,17-,18+/m1/s1
InChIKeyFHYYWZNLAYRYRG-RIPNIGQKSA-N
MW348.35 g/mol
LogP1.57
Rot. Bonds5

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

[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate (PubChem CID 10689050) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
PubChem CID10689050
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(OC(C)=O)C(OC(C)=O)=C(C)C2=O
InChIInChI=1S/C18H20O7/c1-6-7-8-9-13(21)18-14(22)10(2)15(23-11(3)19)17(5,16(18)25-18)24-12(4)20/h6-9,16H,1-5H3/b7-6+,9-8+/t16-,17-,18+/m1/s1
InChIKeyFHYYWZNLAYRYRG-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': 'beta-keto/anhydride', '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 [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate with MolForge

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Related Compounds

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Flagranone B
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CID 11326298
(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
[(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
[(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
(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
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Bohlmann K3812
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tert-butyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 57935209

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate?
The IUPAC name of [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate (CID 10689050) is [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate.
What is the SMILES notation for [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate?
The canonical SMILES for [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate is C/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(OC(C)=O)C(OC(C)=O)=C(C)C2=O.
What is the InChIKey of [(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate?
The InChIKey is FHYYWZNLAYRYRG-RIPNIGQKSA-N. The full InChI is InChI=1S/C18H20O7/c1-6-7-8-9-13(21)18-14(22)10(2)15(23-11(3)19)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,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate?
[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-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,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate is sourced from PubChem (CID 10689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).