5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one

C17H20O5 — CID 11034042

IUPAC5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(O)c(C(=O)C(C)CC)c(O)c12
InChIInChI=1S/C17H20O5/c1-4-6-10-7-13(19)22-12-8-11(18)15(17(21)14(10)12)16(20)9(3)5-2/h7-9,18,21H,4-6H2,1-3H3
InChIKeyXNACWQNORUBATJ-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.39
Rot. Bonds5

About 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one

5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one (PubChem CID 11034042) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
PubChem CID11034042
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(O)c(C(=O)C(C)CC)c(O)c12
InChIInChI=1S/C17H20O5/c1-4-6-10-7-13(19)22-12-8-11(18)15(17(21)14(10)12)16(20)9(3)5-2/h7-9,18,21H,4-6H2,1-3H3
InChIKeyXNACWQNORUBATJ-UHFFFAOYSA-N
XLogP3.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one
CID 162958238
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
CID 163005503
6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
CID 15965463
ethane;5-hydroxy-4-propylchromen-2-one
CID 142017980
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
CID 131751500
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
CID 86288870
ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
CID 71350381
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
6-bromo-7-hydroxy-4-propylchromen-2-one
CID 169006573
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one (CID 11034042) is 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(O)c(C(=O)C(C)CC)c(O)c12.
What is the InChIKey of 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one?
The InChIKey is XNACWQNORUBATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-6-10-7-13(19)22-12-8-11(18)15(17(21)14(10)12)16(20)9(3)5-2/h7-9,18,21H,4-6H2,1-3H3.
What are the key properties of 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one?
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one has a molecular weight of 304.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one is sourced from PubChem (CID 11034042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).