(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

C22H26O8 — CID 163050011

IUPAC(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(=CCO)CO)CC(=C)C1C(OC(C)=O)C=C(C)C21
InChIInChI=1S/C22H26O8/c1-10-7-16(29-22(27)14(9-24)5-6-23)19-12(3)21(26)30-20(19)18-11(2)8-15(17(10)18)28-13(4)25/h5,8,15-20,23-24H,1,3,6-7,9H2,2,4H3
InChIKeyQTJHMWUKJJQOAY-UHFFFAOYSA-N
MW418.44 g/mol
LogP0.99
Rot. Bonds5

About (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 163050011) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID163050011
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(=CCO)CO)CC(=C)C1C(OC(C)=O)C=C(C)C21
InChIInChI=1S/C22H26O8/c1-10-7-16(29-22(27)14(9-24)5-6-23)19-12(3)21(26)30-20(19)18-11(2)8-15(17(10)18)28-13(4)25/h5,8,15-20,23-24H,1,3,6-7,9H2,2,4H3
InChIKeyQTJHMWUKJJQOAY-UHFFFAOYSA-N
XLogP0.99
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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

[(3aR,4R,6aR,7R,9aR,9bR)-7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163050012
[(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,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 5281453
[(4R,6Z,9R,10E,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44634644
(6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 162970245
[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 14543611
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163062277
[(1S,2S,4R,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 71964096
(9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2,4-dihydroxybut-2-enoate
CID 162845319
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44582777
(9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 75051469

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate (CID 163050011) is (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)OC2C1C(OC(=O)C(=CCO)CO)CC(=C)C1C(OC(C)=O)C=C(C)C21.
What is the InChIKey of (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The InChIKey is QTJHMWUKJJQOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-10-7-16(29-22(27)14(9-24)5-6-23)19-12(3)21(26)30-20(19)18-11(2)8-15(17(10)18)28-13(4)25/h5,8,15-20,23-24H,1,3,6-7,9H2,2,4H3.
What are the key properties of (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?
(7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 418.44 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 163050011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).