(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate

C21H20O5 — CID 8753834

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)c1ccccc1
InChIInChI=1S/C21H20O5/c1-3-16(14-7-5-4-6-8-14)21(24)25-12-15-11-19(23)26-20-13(2)18(22)10-9-17(15)20/h4-11,16,22H,3,12H2,1-2H3/t16-/m0/s1
InChIKeyZBNUJSNNMQVWPH-INIZCTEOSA-N
MW352.39 g/mol
LogP4.04
Rot. Bonds5

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate (PubChem CID 8753834) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
PubChem CID8753834
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)c1ccccc1
InChIInChI=1S/C21H20O5/c1-3-16(14-7-5-4-6-8-14)21(24)25-12-15-11-19(23)26-20-13(2)18(22)10-9-17(15)20/h4-11,16,22H,3,12H2,1-2H3/t16-/m0/s1
InChIKeyZBNUJSNNMQVWPH-INIZCTEOSA-N
XLogP4.04
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509830
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960824
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51486286
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575225

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate (CID 8753834) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)c1ccccc1.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate?
The InChIKey is ZBNUJSNNMQVWPH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-16(14-7-5-4-6-8-14)21(24)25-12-15-11-19(23)26-20-13(2)18(22)10-9-17(15)20/h4-11,16,22H,3,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate has a molecular weight of 352.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate is sourced from PubChem (CID 8753834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).