3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol

C21H20O6 — CID 596540

IUPAC3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol
SMILESCC1(C)C=Cc2c(c(O)cc3c2OCC(c2cc4c(cc2O)OCO4)C3)O1
InChIInChI=1S/C21H20O6/c1-21(2)4-3-13-19-11(6-16(23)20(13)27-21)5-12(9-24-19)14-7-17-18(8-15(14)22)26-10-25-17/h3-4,6-8,12,22-23H,5,9-10H2,1-2H3
InChIKeyHBYGTSDXCJSMRY-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.73
Rot. Bonds1

About 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol

3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol (PubChem CID 596540) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol
PubChem CID596540
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol
SMILESCC1(C)C=Cc2c(c(O)cc3c2OCC(c2cc4c(cc2O)OCO4)C3)O1
InChIInChI=1S/C21H20O6/c1-21(2)4-3-13-19-11(6-16(23)20(13)27-21)5-12(9-24-19)14-7-17-18(8-15(14)22)26-10-25-17/h3-4,6-8,12,22-23H,5,9-10H2,1-2H3
InChIKeyHBYGTSDXCJSMRY-UHFFFAOYSA-N
XLogP3.73
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol?
The IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol (CID 596540) is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol.
What is the SMILES notation for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol?
The canonical SMILES for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol is CC1(C)C=Cc2c(c(O)cc3c2OCC(c2cc4c(cc2O)OCO4)C3)O1.
What is the InChIKey of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol?
The InChIKey is HBYGTSDXCJSMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2)4-3-13-19-11(6-16(23)20(13)27-21)5-12(9-24-19)14-7-17-18(8-15(14)22)26-10-25-17/h3-4,6-8,12,22-23H,5,9-10H2,1-2H3.
What are the key properties of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol?
3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol has a molecular weight of 368.39 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol is sourced from PubChem (CID 596540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).