4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one

C30H26O6S — CID 59746723

IUPAC4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one
SMILESCSc1ccc(C(c2c(O)c3cc(C)c(C)cc3oc2=O)c2c(O)c3cc(C)c(C)cc3oc2=O)cc1
InChIInChI=1S/C30H26O6S/c1-14-10-20-22(12-16(14)3)35-29(33)25(27(20)31)24(18-6-8-19(37-5)9-7-18)26-28(32)21-11-15(2)17(4)13-23(21)36-30(26)34/h6-13,24,31-32H,1-5H3
InChIKeyHJPFWWIWAGDLJW-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.45
Rot. Bonds4

About 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one

4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one (PubChem CID 59746723) has the molecular formula C30H26O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one
PubChem CID59746723
Molecular FormulaC30H26O6S
Molecular Weight514.60 g/mol
Exact Mass514.15
IUPAC Name4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one
SMILESCSc1ccc(C(c2c(O)c3cc(C)c(C)cc3oc2=O)c2c(O)c3cc(C)c(C)cc3oc2=O)cc1
InChIInChI=1S/C30H26O6S/c1-14-10-20-22(12-16(14)3)35-29(33)25(27(20)31)24(18-6-8-19(37-5)9-7-18)26-28(32)21-11-15(2)17(4)13-23(21)36-30(26)34/h6-13,24,31-32H,1-5H3
InChIKeyHJPFWWIWAGDLJW-UHFFFAOYSA-N
XLogP6.45
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.45
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-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one (CID 59746723) is 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one is CSc1ccc(C(c2c(O)c3cc(C)c(C)cc3oc2=O)c2c(O)c3cc(C)c(C)cc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one?
The InChIKey is HJPFWWIWAGDLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6S/c1-14-10-20-22(12-16(14)3)35-29(33)25(27(20)31)24(18-6-8-19(37-5)9-7-18)26-28(32)21-11-15(2)17(4)13-23(21)36-30(26)34/h6-13,24,31-32H,1-5H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one has a molecular weight of 514.60 g/mol, XLogP of 6.45, 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-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 59746723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).