[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate

C26H32O9 — CID 162925041

IUPAC[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C(OC(=O)C(C)C)C(C)C3C=CC(=O)C3(C)C(OC(=O)C(=CC)COC(C)=O)C12
InChIInChI=1S/C26H32O9/c1-8-16(11-32-15(6)27)25(31)35-22-19-14(5)24(30)34-21(19)20(33-23(29)12(2)3)13(4)17-9-10-18(28)26(17,22)7/h8-10,12-13,17,19-22H,5,11H2,1-4,6-7H3
InChIKeyUIOBDSTXGJLASQ-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.48
Rot. Bonds6

About [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate

[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate (PubChem CID 162925041) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate
PubChem CID162925041
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C(OC(=O)C(C)C)C(C)C3C=CC(=O)C3(C)C(OC(=O)C(=CC)COC(C)=O)C12
InChIInChI=1S/C26H32O9/c1-8-16(11-32-15(6)27)25(31)35-22-19-14(5)24(30)34-21(19)20(33-23(29)12(2)3)13(4)17-9-10-18(28)26(17,22)7/h8-10,12-13,17,19-22H,5,11H2,1-4,6-7H3
InChIKeyUIOBDSTXGJLASQ-UHFFFAOYSA-N
XLogP2.48
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate with MolForge

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Related Compounds

[5,8a-dimethyl-4-(3-methylbutanoyloxy)-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methyloxirane-2-carboxylate
CID 14287114
[(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
[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
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162960451
[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
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
CID 123441477
[(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
(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
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(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
[(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 10574335

Frequently Asked Questions

What is the IUPAC name of [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate (CID 162925041) is [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)OC2C(OC(=O)C(C)C)C(C)C3C=CC(=O)C3(C)C(OC(=O)C(=CC)COC(C)=O)C12.
What is the InChIKey of [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate?
The InChIKey is UIOBDSTXGJLASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O9/c1-8-16(11-32-15(6)27)25(31)35-22-19-14(5)24(30)34-21(19)20(33-23(29)12(2)3)13(4)17-9-10-18(28)26(17,22)7/h8-10,12-13,17,19-22H,5,11H2,1-4,6-7H3.
What are the key properties of [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate?
[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate has a molecular weight of 488.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 162925041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).