[(3S,3aR,4S,9aR,9bS)-3-acetyl-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

C21H24O7 — CID 44567136

IUPAC[(3S,3aR,4S,9aR,9bS)-3-acetyl-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
SMILESC=C(C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@](C)(C(C)=O)[C@@H]21
InChIInChI=1S/C21H24O7/c1-9(2)19(25)27-14-7-12(8-22)16-13(24)6-10(3)15(16)18-17(14)21(5,11(4)23)20(26)28-18/h6,14-15,17-18,22H,1,7-8H2,2-5H3/t14-,15+,17+,18-,21+/m0/s1
InChIKeyRXWUUMXKLCYTCS-BSEUJLJWSA-N
MW388.42 g/mol
LogP1.45
Rot. Bonds4

About [(3S,3aR,4S,9aR,9bS)-3-acetyl-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

[(3S,3aR,4S,9aR,9bS)-3-acetyl-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 (PubChem CID 44567136) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(3S,3aR,4S,9aR,9bS)-3-acetyl-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.

Molecular Properties

Compound Name[(3S,3aR,4S,9aR,9bS)-3-acetyl-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
PubChem CID44567136
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(3S,3aR,4S,9aR,9bS)-3-acetyl-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
SMILESC=C(C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@](C)(C(C)=O)[C@@H]21
InChIInChI=1S/C21H24O7/c1-9(2)19(25)27-14-7-12(8-22)16-13(24)6-10(3)15(16)18-17(14)21(5,11(4)23)20(26)28-18/h6,14-15,17-18,22H,1,7-8H2,2-5H3/t14-,15+,17+,18-,21+/m0/s1
InChIKeyRXWUUMXKLCYTCS-BSEUJLJWSA-N
XLogP1.45
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,9aR,9bS)-3-acetyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,9aR,9bS)-3-acetyl-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?
The IUPAC name of [(3S,3aR,4S,9aR,9bS)-3-acetyl-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 44567136) is [(3S,3aR,4S,9aR,9bS)-3-acetyl-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.
What is the SMILES notation for [(3S,3aR,4S,9aR,9bS)-3-acetyl-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?
The canonical SMILES for [(3S,3aR,4S,9aR,9bS)-3-acetyl-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 is C=C(C)C(=O)O[C@H]1CC(CO)=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 [(3S,3aR,4S,9aR,9bS)-3-acetyl-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?
The InChIKey is RXWUUMXKLCYTCS-BSEUJLJWSA-N. The full InChI is InChI=1S/C21H24O7/c1-9(2)19(25)27-14-7-12(8-22)16-13(24)6-10(3)15(16)18-17(14)21(5,11(4)23)20(26)28-18/h6,14-15,17-18,22H,1,7-8H2,2-5H3/t14-,15+,17+,18-,21+/m0/s1.
What are the key properties of [(3S,3aR,4S,9aR,9bS)-3-acetyl-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?
[(3S,3aR,4S,9aR,9bS)-3-acetyl-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 has a molecular weight of 388.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,9aR,9bS)-3-acetyl-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 is sourced from PubChem (CID 44567136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).