[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate

C25H34O6 — CID 163049745

IUPAC[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESCC=C(C)C(=O)OC1C(OC(=O)C2(C)OC2C)C=C(C)C2CC(=O)C(C)=CC2C1(C)C
InChIInChI=1S/C25H34O6/c1-9-13(2)22(27)30-21-20(29-23(28)25(8)16(5)31-25)11-14(3)17-12-19(26)15(4)10-18(17)24(21,6)7/h9-11,16-18,20-21H,12H2,1-8H3
InChIKeySBTXOKNDHYECQS-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.09
Rot. Bonds4

About [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate

[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 163049745) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID163049745
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESCC=C(C)C(=O)OC1C(OC(=O)C2(C)OC2C)C=C(C)C2CC(=O)C(C)=CC2C1(C)C
InChIInChI=1S/C25H34O6/c1-9-13(2)22(27)30-21-20(29-23(28)25(8)16(5)31-25)11-14(3)17-12-19(26)15(4)10-18(17)24(21,6)7/h9-11,16-18,20-21H,12H2,1-8H3
InChIKeySBTXOKNDHYECQS-UHFFFAOYSA-N
XLogP4.09
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Anthoptilide C
CID 21775681
Hsp90-IN-12
CID 154708216
Isoepoxylophodione
CID 16099477
Microclavatin
CID 11415826
Anthoptilide A
CID 21775679
Anthoptilide B
CID 21775680
[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate
CID 10503539
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (E)-2-methylbut-2-enoate
CID 928067
(1R,6R)-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596209
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 13892730

Frequently Asked Questions

What is the IUPAC name of [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate (CID 163049745) is [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate is CC=C(C)C(=O)OC1C(OC(=O)C2(C)OC2C)C=C(C)C2CC(=O)C(C)=CC2C1(C)C.
What is the InChIKey of [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is SBTXOKNDHYECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-9-13(2)22(27)30-21-20(29-23(28)25(8)16(5)31-25)11-14(3)17-12-19(26)15(4)10-18(17)24(21,6)7/h9-11,16-18,20-21H,12H2,1-8H3.
What are the key properties of [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate?
[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 430.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 163049745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).