5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

C23H28O6 — CID 5480987

IUPAC5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2c(C(=O)C(C)(C)C(C)O)c(O)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C23H28O6/c1-7-8-13-11-15(25)28-20-16(13)19-14(9-10-22(3,4)29-19)18(26)17(20)21(27)23(5,6)12(2)24/h9-12,24,26H,7-8H2,1-6H3
InChIKeyCKYLXONSZBPDTG-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.22
Rot. Bonds5

About 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 5480987) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
PubChem CID5480987
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2c(C(=O)C(C)(C)C(C)O)c(O)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C23H28O6/c1-7-8-13-11-15(25)28-20-16(13)19-14(9-10-22(3,4)29-19)18(26)17(20)21(27)23(5,6)12(2)24/h9-12,24,26H,7-8H2,1-6H3
InChIKeyCKYLXONSZBPDTG-UHFFFAOYSA-N
XLogP4.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.22
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 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (CID 5480987) is 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is CCCc1cc(=O)oc2c(C(=O)C(C)(C)C(C)O)c(O)c3c(c12)OC(C)(C)C=C3.
What is the InChIKey of 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The InChIKey is CKYLXONSZBPDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-7-8-13-11-15(25)28-20-16(13)19-14(9-10-22(3,4)29-19)18(26)17(20)21(27)23(5,6)12(2)24/h9-12,24,26H,7-8H2,1-6H3.
What are the key properties of 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 400.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 5480987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).