[6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate

C24H30O9 — CID 163072218

IUPAC[6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC=C(C(=O)CC)C1C(OC(C)=O)C(OC(=O)C2(C)OC2C)C(C)=C2C(=O)C=C(C)C2(O)C1O
InChIInChI=1S/C24H30O9/c1-8-15(26)11(3)17-20(31-14(6)25)19(32-22(29)23(7)13(5)33-23)12(4)18-16(27)9-10(2)24(18,30)21(17)28/h9,13,17,19-21,28,30H,3,8H2,1-2,4-7H3
InChIKeySYOJGYGAGDJBET-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.11
Rot. Bonds6

About [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate

[6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 163072218) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID163072218
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESC=C(C(=O)CC)C1C(OC(C)=O)C(OC(=O)C2(C)OC2C)C(C)=C2C(=O)C=C(C)C2(O)C1O
InChIInChI=1S/C24H30O9/c1-8-15(26)11(3)17-20(31-14(6)25)19(32-22(29)23(7)13(5)33-23)12(4)18-16(27)9-10(2)24(18,30)21(17)28/h9,13,17,19-21,28,30H,3,8H2,1-2,4-7H3
InChIKeySYOJGYGAGDJBET-UHFFFAOYSA-N
XLogP1.11
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163014678
[(3R,3aR,4R,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 102179922
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
[(3aS,4R,5R,6aS,9aR,9bS)-5-acetyloxy-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162984626
[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 5281451
[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 38357247
[(1R,3R,5E,10S)-10-hydroxy-6,10-dimethyl-4,9-dioxo-3-propan-2-ylcyclodec-5-en-1-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163082386
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162980497
methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 122178697
methyl (3aR,4R,5R,6E,10E,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 146014776
methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 74155557
methyl 10-acetyloxy-11-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
CID 85041601

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate (CID 163072218) is [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate is C=C(C(=O)CC)C1C(OC(C)=O)C(OC(=O)C2(C)OC2C)C(C)=C2C(=O)C=C(C)C2(O)C1O.
What is the InChIKey of [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is SYOJGYGAGDJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-8-15(26)11(3)17-20(31-14(6)25)19(32-22(29)23(7)13(5)33-23)12(4)18-16(27)9-10(2)24(18,30)21(17)28/h9,13,17,19-21,28,30H,3,8H2,1-2,4-7H3.
What are the key properties of [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
[6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-8,8a-dihydroxy-1,4-dimethyl-3-oxo-7-(3-oxopent-1-en-2-yl)-5,6,7,8-tetrahydroazulen-5-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 163072218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).