(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate

C26H30O11 — CID 163048808

IUPAC(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(=CCOC(C)=O)COC(C)=O)C=C(C)C1(O)CC(OC(C)=O)C(=C)C21
InChIInChI=1S/C26H30O11/c1-12-9-19(36-25(31)18(11-34-16(5)28)7-8-33-15(4)27)21-14(3)24(30)37-23(21)22-13(2)20(35-17(6)29)10-26(12,22)32/h7,9,19-23,32H,2-3,8,10-11H2,1,4-6H3
InChIKeyZRUQCNUROCSHTO-UHFFFAOYSA-N
MW518.52 g/mol
LogP1.25
Rot. Bonds7

About (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate

(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate (PubChem CID 163048808) has the molecular formula C26H30O11 and a molecular weight of 518.52 g/mol. Its IUPAC name is (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate
PubChem CID163048808
Molecular FormulaC26H30O11
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(=CCOC(C)=O)COC(C)=O)C=C(C)C1(O)CC(OC(C)=O)C(=C)C21
InChIInChI=1S/C26H30O11/c1-12-9-19(36-25(31)18(11-34-16(5)28)7-8-33-15(4)27)21-14(3)24(30)37-23(21)22-13(2)20(35-17(6)29)10-26(12,22)32/h7,9,19-23,32H,2-3,8,10-11H2,1,4-6H3
InChIKeyZRUQCNUROCSHTO-UHFFFAOYSA-N
XLogP1.25
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8-acetyloxy-6-methyl-3,9-dimethylidene-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-methylbut-2-enoate
CID 162851356
[(3aR,4S,6aS,8S,9S,9aR,9bS)-8-chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 11199095
[(9Z)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 177427754
[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate
CID 162902731
(4,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-(acetyloxymethyl)but-2-enoate
CID 162972127
[(1R,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 162984523
[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162863444
[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162965341
[(3aR,4S,5R,5aS,8aR,8bR)-5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162965342
[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 162906042
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 10894738
[(3aR,4S,6S,6aS,7R,9aS,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 53298516

Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate (CID 163048808) is (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)OC2C1C(OC(=O)C(=CCOC(C)=O)COC(C)=O)C=C(C)C1(O)CC(OC(C)=O)C(=C)C21.
What is the InChIKey of (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate?
The InChIKey is ZRUQCNUROCSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O11/c1-12-9-19(36-25(31)18(11-34-16(5)28)7-8-33-15(4)27)21-14(3)24(30)37-23(21)22-13(2)20(35-17(6)29)10-26(12,22)32/h7,9,19-23,32H,2-3,8,10-11H2,1,4-6H3.
What are the key properties of (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate?
(8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate has a molecular weight of 518.52 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-6a-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 163048808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).