(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

C22H26O8 — CID 162972127

IUPAC(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
SMILESC=C1C(=O)OC2C1C(O)C(OC(=O)C(=CC)COC(C)=O)C(=C)C1C(O)C=C(C)C21
InChIInChI=1S/C22H26O8/c1-6-13(8-28-12(5)23)22(27)29-19-10(3)16-14(24)7-9(2)15(16)20-17(18(19)25)11(4)21(26)30-20/h6-7,14-20,24-25H,3-4,8H2,1-2,5H3
InChIKeyZQAINRQXYZUDMF-UHFFFAOYSA-N
MW418.44 g/mol
LogP0.99
Rot. Bonds4

About (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

(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 (PubChem CID 162972127) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162972127
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESC=C1C(=O)OC2C1C(O)C(OC(=O)C(=CC)COC(C)=O)C(=C)C1C(O)C=C(C)C21
InChIInChI=1S/C22H26O8/c1-6-13(8-28-12(5)23)22(27)29-19-10(3)16-14(24)7-9(2)15(16)20-17(18(19)25)11(4)21(26)30-20/h6-7,14-20,24-25H,3-4,8H2,1-2,5H3
InChIKeyZQAINRQXYZUDMF-UHFFFAOYSA-N
XLogP0.99
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(E)-2-[[(3aR,4R,6aR,7R,9aR,9bS)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162919776
[(E)-2-[[(3aR,4R,6aR,7S,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162919778
[(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
[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
(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
[(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
[(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,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
[(3aR,4R,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] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 98521259
[(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
[(3aR,4R,6S,6aS,7R,9aR,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] (Z)-2-methylbut-2-enoate
CID 162907835

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)OC2C1C(O)C(OC(=O)C(=CC)COC(C)=O)C(=C)C1C(O)C=C(C)C21.
What is the InChIKey of (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?
The InChIKey is ZQAINRQXYZUDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-6-13(8-28-12(5)23)22(27)29-19-10(3)16-14(24)7-9(2)15(16)20-17(18(19)25)11(4)21(26)30-20/h6-7,14-20,24-25H,3-4,8H2,1-2,5H3.
What are the key properties of (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?
(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 has a molecular weight of 418.44 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162972127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).