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

C21H20O6 — CID 14187587

IUPAC7-(2,4-dihydroxyphenyl)-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)CC2
InChIInChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
InChIKeyPHHAXWBLJNBVNS-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.98
Rot. Bonds2

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

7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 14187587) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
PubChem CID14187587
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name7-(2,4-dihydroxyphenyl)-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)CC2
InChIInChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
InChIKeyPHHAXWBLJNBVNS-UHFFFAOYSA-N
XLogP3.98
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
The IUPAC name of 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one (CID 14187587) is 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one.
What is the SMILES notation for 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
The canonical SMILES for 7-(2,4-dihydroxyphenyl)-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)CC2.
What is the InChIKey of 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
The InChIKey is PHHAXWBLJNBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3.
What are the key properties of 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one?
7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 368.39 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 14187587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).