1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate

C24H30O8 — CID 101406535

IUPAC1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate
SMILESCCC(C)C(=O)c1c2c(c3oc(=O)cc(C(CC)OC(C)=O)c3c1O)CC(O)C(C)(C)O2
InChIInChI=1S/C24H30O8/c1-7-11(3)20(28)19-21(29)18-13(15(8-2)30-12(4)25)10-17(27)31-22(18)14-9-16(26)24(5,6)32-23(14)19/h10-11,15-16,26,29H,7-9H2,1-6H3
InChIKeyGGZUJNDZJQXTTC-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.82
Rot. Bonds6

About 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate

1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate (PubChem CID 101406535) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate.

Molecular Properties

Compound Name1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate
PubChem CID101406535
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate
SMILESCCC(C)C(=O)c1c2c(c3oc(=O)cc(C(CC)OC(C)=O)c3c1O)CC(O)C(C)(C)O2
InChIInChI=1S/C24H30O8/c1-7-11(3)20(28)19-21(29)18-13(15(8-2)30-12(4)25)10-17(27)31-22(18)14-9-16(26)24(5,6)32-23(14)19/h10-11,15-16,26,29H,7-9H2,1-6H3
InChIKeyGGZUJNDZJQXTTC-UHFFFAOYSA-N
XLogP3.82
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate?
The IUPAC name of 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate (CID 101406535) is 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate.
What is the SMILES notation for 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate?
The canonical SMILES for 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate is CCC(C)C(=O)c1c2c(c3oc(=O)cc(C(CC)OC(C)=O)c3c1O)CC(O)C(C)(C)O2.
What is the InChIKey of 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate?
The InChIKey is GGZUJNDZJQXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-7-11(3)20(28)19-21(29)18-13(15(8-2)30-12(4)25)10-17(27)31-22(18)14-9-16(26)24(5,6)32-23(14)19/h10-11,15-16,26,29H,7-9H2,1-6H3.
What are the key properties of 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate?
1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate has a molecular weight of 446.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate is sourced from PubChem (CID 101406535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).