10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

C22H16O5 — CID 988683

IUPAC10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESO=c1oc2cc3occ(-c4ccc5c(c4)OCO5)c3cc2c2c1CCCC2
InChIInChI=1S/C22H16O5/c23-22-14-4-2-1-3-13(14)15-8-16-17(10-24-19(16)9-20(15)27-22)12-5-6-18-21(7-12)26-11-25-18/h5-10H,1-4,11H2
InChIKeyNJXPFMUHVVCBSC-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.81
Rot. Bonds1

About 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 988683) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID988683
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESO=c1oc2cc3occ(-c4ccc5c(c4)OCO5)c3cc2c2c1CCCC2
InChIInChI=1S/C22H16O5/c23-22-14-4-2-1-3-13(14)15-8-16-17(10-24-19(16)9-20(15)27-22)12-5-6-18-21(7-12)26-11-25-18/h5-10H,1-4,11H2
InChIKeyNJXPFMUHVVCBSC-UHFFFAOYSA-N
XLogP4.81
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-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 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (CID 988683) is 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is O=c1oc2cc3occ(-c4ccc5c(c4)OCO5)c3cc2c2c1CCCC2.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is NJXPFMUHVVCBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c23-22-14-4-2-1-3-13(14)15-8-16-17(10-24-19(16)9-20(15)27-22)12-5-6-18-21(7-12)26-11-25-18/h5-10H,1-4,11H2.
What are the key properties of 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 360.37 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 988683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).