4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one

C16H18O4 — CID 102418785

IUPAC4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
SMILESCC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)C(C)C
InChIInChI=1S/C16H18O4/c1-9(2)12(8-10(3)17)14-15(18)11-6-4-5-7-13(11)20-16(14)19/h4-7,9,12,18H,8H2,1-3H3/t12-/m1/s1
InChIKeyMKUMKXYPCMTSAE-GFCCVEGCSA-N
MW274.32 g/mol
LogP3.22
Rot. Bonds4

About 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one

4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one (PubChem CID 102418785) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
PubChem CID102418785
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
SMILESCC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)C(C)C
InChIInChI=1S/C16H18O4/c1-9(2)12(8-10(3)17)14-15(18)11-6-4-5-7-13(11)20-16(14)19/h4-7,9,12,18H,8H2,1-3H3/t12-/m1/s1
InChIKeyMKUMKXYPCMTSAE-GFCCVEGCSA-N
XLogP3.22
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54718456
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one
CID 122365693
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
CID 155540911
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one (CID 102418785) is 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one is CC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)C(C)C.
What is the InChIKey of 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one?
The InChIKey is MKUMKXYPCMTSAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18O4/c1-9(2)12(8-10(3)17)14-15(18)11-6-4-5-7-13(11)20-16(14)19/h4-7,9,12,18H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one?
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one is sourced from PubChem (CID 102418785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).