(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate

C24H24O7 — CID 3596726

IUPAC(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate
SMILESCC(=O)OC1(C)C(=O)OC2C3C(C)=CC(=O)C3=C(C)CC(OC(=O)c3ccccc3)C21
InChIInChI=1S/C24H24O7/c1-12-10-16(26)18-13(2)11-17(29-22(27)15-8-6-5-7-9-15)20-21(19(12)18)30-23(28)24(20,4)31-14(3)25/h5-10,17,19-21H,11H2,1-4H3
InChIKeyAXEYDQJDBPTEEC-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.94
Rot. Bonds3

About (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate

(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate (PubChem CID 3596726) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate.

Molecular Properties

Compound Name(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate
PubChem CID3596726
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate
SMILESCC(=O)OC1(C)C(=O)OC2C3C(C)=CC(=O)C3=C(C)CC(OC(=O)c3ccccc3)C21
InChIInChI=1S/C24H24O7/c1-12-10-16(26)18-13(2)11-17(29-22(27)15-8-6-5-7-9-15)20-21(19(12)18)30-23(28)24(20,4)31-14(3)25/h5-10,17,19-21H,11H2,1-4H3
InChIKeyAXEYDQJDBPTEEC-UHFFFAOYSA-N
XLogP2.94
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate?
The IUPAC name of (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate (CID 3596726) is (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate.
What is the SMILES notation for (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate?
The canonical SMILES for (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate is CC(=O)OC1(C)C(=O)OC2C3C(C)=CC(=O)C3=C(C)CC(OC(=O)c3ccccc3)C21.
What is the InChIKey of (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate?
The InChIKey is AXEYDQJDBPTEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-12-10-16(26)18-13(2)11-17(29-22(27)15-8-6-5-7-9-15)20-21(19(12)18)30-23(28)24(20,4)31-14(3)25/h5-10,17,19-21H,11H2,1-4H3.
What are the key properties of (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate?
(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate has a molecular weight of 424.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) benzoate is sourced from PubChem (CID 3596726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).