8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one

C25H28O7 — CID 11037550

IUPAC8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
SMILESCCC(C)C(=O)c1c(O)c(CC(O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIInChI=1S/C25H28O7/c1-5-13(2)21(28)20-22(29)16(11-17(26)25(3,4)31)24-19(23(20)30)15(12-18(27)32-24)14-9-7-6-8-10-14/h6-10,12-13,17,26,29-31H,5,11H2,1-4H3
InChIKeyDFBLQWGFTJWAOT-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.77
Rot. Bonds7

About 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one

8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one (PubChem CID 11037550) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
PubChem CID11037550
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
SMILESCCC(C)C(=O)c1c(O)c(CC(O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIInChI=1S/C25H28O7/c1-5-13(2)21(28)20-22(29)16(11-17(26)25(3,4)31)24-19(23(20)30)15(12-18(27)32-24)14-9-7-6-8-10-14/h6-10,12-13,17,26,29-31H,5,11H2,1-4H3
InChIKeyDFBLQWGFTJWAOT-UHFFFAOYSA-N
XLogP3.77
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.77
H-Bond Donors ≤ 54
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 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one?
The IUPAC name of 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one (CID 11037550) is 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one.
What is the SMILES notation for 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one?
The canonical SMILES for 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one is CCC(C)C(=O)c1c(O)c(CC(O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O.
What is the InChIKey of 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one?
The InChIKey is DFBLQWGFTJWAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-5-13(2)21(28)20-22(29)16(11-17(26)25(3,4)31)24-19(23(20)30)15(12-18(27)32-24)14-9-7-6-8-10-14/h6-10,12-13,17,26,29-31H,5,11H2,1-4H3.
What are the key properties of 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one?
8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one has a molecular weight of 440.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one is sourced from PubChem (CID 11037550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).