3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol

C21H22O5 — CID 10338211

IUPAC3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1O
InChIInChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3
InChIKeyPPBISUGOQDBBEL-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.01
Rot. Bonds2

About 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol

3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol (PubChem CID 10338211) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol
PubChem CID10338211
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1O
InChIInChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3
InChIKeyPPBISUGOQDBBEL-UHFFFAOYSA-N
XLogP4.01
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol 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-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol (CID 10338211) is 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol is COc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1O.
What is the InChIKey of 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol?
The InChIKey is PPBISUGOQDBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3.
What are the key properties of 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol?
3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol has a molecular weight of 354.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 10338211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).