3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one

C22H18O6 — CID 46939887

IUPAC3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
SMILESCOc1c(-c2ccc3c(c2)OCO3)c(=O)oc2c3c(ccc12)OC(C)(C)C=C3
InChIInChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3
InChIKeyVUANFQDNPKCQFM-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.38
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one

3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one (PubChem CID 46939887) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
PubChem CID46939887
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
SMILESCOc1c(-c2ccc3c(c2)OCO3)c(=O)oc2c3c(ccc12)OC(C)(C)C=C3
InChIInChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3
InChIKeyVUANFQDNPKCQFM-UHFFFAOYSA-N
XLogP4.38
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one 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-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one (CID 46939887) is 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one is COc1c(-c2ccc3c(c2)OCO3)c(=O)oc2c3c(ccc12)OC(C)(C)C=C3.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one?
The InChIKey is VUANFQDNPKCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one?
3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one has a molecular weight of 378.38 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one is sourced from PubChem (CID 46939887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).