6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one

C26H26O6 — CID 54683839

IUPAC6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
SMILESCOc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2
InChIInChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3
InChIKeyQKTFIWUHGFCLHF-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.57
Rot. Bonds4

About 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one

6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one (PubChem CID 54683839) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
PubChem CID54683839
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
SMILESCOc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2
InChIInChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3
InChIKeyQKTFIWUHGFCLHF-UHFFFAOYSA-N
XLogP5.57
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one?
The IUPAC name of 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one (CID 54683839) is 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one.
What is the SMILES notation for 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one?
The canonical SMILES for 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one is COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2.
What is the InChIKey of 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one?
The InChIKey is QKTFIWUHGFCLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3.
What are the key properties of 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one?
6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one has a molecular weight of 434.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 54683839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).