4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one

C23H20O6 — CID 54736435

IUPAC4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
InChIInChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
InChIKeyYBMLSPDMGFNSQM-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.14
Rot. Bonds2

About 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one

4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one (PubChem CID 54736435) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one
PubChem CID54736435
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
InChIInChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3
InChIKeyYBMLSPDMGFNSQM-UHFFFAOYSA-N
XLogP4.14
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.14
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 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one (CID 54736435) is 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one?
The InChIKey is YBMLSPDMGFNSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one has a molecular weight of 392.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 54736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).