[(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate

C22H26O8 — CID 44567137

IUPAC[(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@@H]21
InChIInChI=1S/C22H26O8/c1-9-7-13(25)15-10(2)8-14(29-20(27)22(6,28)12(4)24)17-18(16(9)15)30-19(26)21(17,5)11(3)23/h7,14,16-18,28H,8H2,1-6H3/t14-,16+,17+,18-,21-,22?/m0/s1
InChIKeyZPHPEKHFBAXIMQ-LUOGVEEYSA-N
MW418.44 g/mol
LogP1.24
Rot. Bonds4

About [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate

[(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate (PubChem CID 44567137) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate
PubChem CID44567137
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@@H]21
InChIInChI=1S/C22H26O8/c1-9-7-13(25)15-10(2)8-14(29-20(27)22(6,28)12(4)24)17-18(16(9)15)30-19(26)21(17,5)11(3)23/h7,14,16-18,28H,8H2,1-6H3/t14-,16+,17+,18-,21-,22?/m0/s1
InChIKeyZPHPEKHFBAXIMQ-LUOGVEEYSA-N
XLogP1.24
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate with MolForge

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Related Compounds

(3As,5s,8ar,9ar)-3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3ah-benzo[f]benzofuran-2-one
CID 474522
ferupennin H
CID 44567134
ferupennin J
CID 44567136
Micromonohalimane A
CID 137645881
[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 10024166
[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 11026160
[(3S,3aR,4S,9aR,9bS)-4-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] 2-methylpropanoate
CID 21603534
[(3S,3aR,4S,9aR,9bS)-4-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] 2-methylprop-2-enoate
CID 21603535
[(3S,3aR,4S,9aR,9bS)-4-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] acetate
CID 21603536
[(3S,3aR,4S,9aR,9bS)-4-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
CID 21603537
[(3S,3aR,4S,9aS,9bR)-9a-acetyloxy-3-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 21603538
[(3S,3aR,4S,9aS,9bR)-9a-acetyloxy-3-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 21603539

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate?
The IUPAC name of [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate (CID 44567137) is [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate?
The canonical SMILES for [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate is CC(=O)C(C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@@H]21.
What is the InChIKey of [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate?
The InChIKey is ZPHPEKHFBAXIMQ-LUOGVEEYSA-N. The full InChI is InChI=1S/C22H26O8/c1-9-7-13(25)15-10(2)8-14(29-20(27)22(6,28)12(4)24)17-18(16(9)15)30-19(26)21(17,5)11(3)23/h7,14,16-18,28H,8H2,1-6H3/t14-,16+,17+,18-,21-,22?/m0/s1.
What are the key properties of [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate?
[(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate has a molecular weight of 418.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,9aR,9bS)-3-acetyl-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 44567137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).