[2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate

C25H30O7 — CID 6176193

IUPAC[2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC=C(C1=CC(=O)C(C)=C(OC(=O)C2(C)OC2C)C1=O)C(CC=C(C)C)OC(=O)/C(C)=C/C
InChIInChI=1S/C25H30O7/c1-9-14(4)23(28)30-20(11-10-13(2)3)15(5)18-12-19(26)16(6)22(21(18)27)31-24(29)25(8)17(7)32-25/h9-10,12,17,20H,5,11H2,1-4,6-8H3/b14-9+
InChIKeyLIJVLFNXZCEYKE-NTEUORMPSA-N
MW442.51 g/mol
LogP3.85
Rot. Bonds8

About [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate

[2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 6176193) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID6176193
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name[2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC=C(C1=CC(=O)C(C)=C(OC(=O)C2(C)OC2C)C1=O)C(CC=C(C)C)OC(=O)/C(C)=C/C
InChIInChI=1S/C25H30O7/c1-9-14(4)23(28)30-20(11-10-13(2)3)15(5)18-12-19(26)16(6)22(21(18)27)31-24(29)25(8)17(7)32-25/h9-10,12,17,20H,5,11H2,1-4,6-8H3/b14-9+
InChIKeyLIJVLFNXZCEYKE-NTEUORMPSA-N
XLogP3.85
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Flagranone A
CID 10575770
Flagranone B
CID 10713650
Flagranone C
CID 10664572
[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162944376
[(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
[(3R)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162961438
[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162961439
[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate
CID 162961441
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162985923
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985924
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985925

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate (CID 6176193) is [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate is C=C(C1=CC(=O)C(C)=C(OC(=O)C2(C)OC2C)C1=O)C(CC=C(C)C)OC(=O)/C(C)=C/C.
What is the InChIKey of [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is LIJVLFNXZCEYKE-NTEUORMPSA-N. The full InChI is InChI=1S/C25H30O7/c1-9-14(4)23(28)30-20(11-10-13(2)3)15(5)18-12-19(26)16(6)22(21(18)27)31-24(29)25(8)17(7)32-25/h9-10,12,17,20H,5,11H2,1-4,6-8H3/b14-9+.
What are the key properties of [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate?
[2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[6-methyl-3-[(E)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 6176193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).