7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

C21H20O7 — CID 10810040

IUPAC7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILESCOc1c2c(cc3oc(=O)c(-c4ccc(O)cc4O)cc13)OC(C)(C)C(O)C2
InChIInChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3
InChIKeyJHGBGRLHQJNGPN-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.95
Rot. Bonds2

About 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 10810040) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
PubChem CID10810040
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILESCOc1c2c(cc3oc(=O)c(-c4ccc(O)cc4O)cc13)OC(C)(C)C(O)C2
InChIInChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3
InChIKeyJHGBGRLHQJNGPN-UHFFFAOYSA-N
XLogP2.95
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
The IUPAC name of 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (CID 10810040) is 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.
What is the SMILES notation for 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
The canonical SMILES for 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is COc1c2c(cc3oc(=O)c(-c4ccc(O)cc4O)cc13)OC(C)(C)C(O)C2.
What is the InChIKey of 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
The InChIKey is JHGBGRLHQJNGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3.
What are the key properties of 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 384.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 10810040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).