5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene

C33H28O10 — CID 159365506

IUPAC5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene
SMILESCOc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12.Oc1ccc2c(c1)OC1c3cc(O)c(O)cc3COC1C2O
InChIInChI=1S/C17H14O4.C16H14O6/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14;17-8-1-2-9-13(4-8)22-15-10-5-12(19)11(18)3-7(10)6-21-16(15)14(9)20/h3-8H,9H2,1-2H3;1-5,14-20H,6H2
InChIKeyLJBQWZLKTOLYLA-UHFFFAOYSA-N
MW584.58 g/mol
LogP5.88
Rot. Bonds2

About 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene

5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene (PubChem CID 159365506) has the molecular formula C33H28O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene.

Molecular Properties

Compound Name5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene
PubChem CID159365506
Molecular FormulaC33H28O10
Molecular Weight584.58 g/mol
Exact Mass584.17
IUPAC Name5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene
SMILESCOc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12.Oc1ccc2c(c1)OC1c3cc(O)c(O)cc3COC1C2O
InChIInChI=1S/C17H14O4.C16H14O6/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14;17-8-1-2-9-13(4-8)22-15-10-5-12(19)11(18)3-7(10)6-21-16(15)14(9)20/h3-8H,9H2,1-2H3;1-5,14-20H,6H2
InChIKeyLJBQWZLKTOLYLA-UHFFFAOYSA-N
XLogP5.88
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene 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 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene?
The IUPAC name of 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene (CID 159365506) is 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene.
What is the SMILES notation for 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene?
The canonical SMILES for 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene is COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12.Oc1ccc2c(c1)OC1c3cc(O)c(O)cc3COC1C2O.
What is the InChIKey of 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene?
The InChIKey is LJBQWZLKTOLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4.C16H14O6/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14;17-8-1-2-9-13(4-8)22-15-10-5-12(19)11(18)3-7(10)6-21-16(15)14(9)20/h3-8H,9H2,1-2H3;1-5,14-20H,6H2.
What are the key properties of 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene?
5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene has a molecular weight of 584.58 g/mol, XLogP of 5.88, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol;3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene is sourced from PubChem (CID 159365506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).