4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one

C28H22O6S — CID 54705547

IUPAC4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one
SMILESCSc1ccc(C(c2c(O)c3ccc(C)cc3oc2=O)c2c(O)c3ccc(C)cc3oc2=O)cc1
InChIInChI=1S/C28H22O6S/c1-14-4-10-18-20(12-14)33-27(31)23(25(18)29)22(16-6-8-17(35-3)9-7-16)24-26(30)19-11-5-15(2)13-21(19)34-28(24)32/h4-13,22,29-30H,1-3H3
InChIKeyPRKZYACEPJXZFF-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.83
Rot. Bonds4

About 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one

4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one (PubChem CID 54705547) has the molecular formula C28H22O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one
PubChem CID54705547
Molecular FormulaC28H22O6S
Molecular Weight486.55 g/mol
Exact Mass486.11
IUPAC Name4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one
SMILESCSc1ccc(C(c2c(O)c3ccc(C)cc3oc2=O)c2c(O)c3ccc(C)cc3oc2=O)cc1
InChIInChI=1S/C28H22O6S/c1-14-4-10-18-20(12-14)33-27(31)23(25(18)29)22(16-6-8-17(35-3)9-7-16)24-26(30)19-11-5-15(2)13-21(19)34-28(24)32/h4-13,22,29-30H,1-3H3
InChIKeyPRKZYACEPJXZFF-UHFFFAOYSA-N
XLogP5.83
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.83
H-Bond Donors ≤ 52
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 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one (CID 54705547) is 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one is CSc1ccc(C(c2c(O)c3ccc(C)cc3oc2=O)c2c(O)c3ccc(C)cc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one?
The InChIKey is PRKZYACEPJXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S/c1-14-4-10-18-20(12-14)33-27(31)23(25(18)29)22(16-6-8-17(35-3)9-7-16)24-26(30)19-11-5-15(2)13-21(19)34-28(24)32/h4-13,22,29-30H,1-3H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one has a molecular weight of 486.55 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 54705547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).