(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate

C15H16O5 — CID 155292895

IUPAC(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
SMILESCOc1cc2ccc(=O)oc2cc1OC(=O)CC(C)C
InChIInChI=1S/C15H16O5/c1-9(2)6-15(17)20-13-8-11-10(7-12(13)18-3)4-5-14(16)19-11/h4-5,7-9H,6H2,1-3H3
InChIKeyKVEFKNNJJLHZFB-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.75
Rot. Bonds4

About (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate

(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate (PubChem CID 155292895) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
PubChem CID155292895
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
SMILESCOc1cc2ccc(=O)oc2cc1OC(=O)CC(C)C
InChIInChI=1S/C15H16O5/c1-9(2)6-15(17)20-13-8-11-10(7-12(13)18-3)4-5-14(16)19-11/h4-5,7-9H,6H2,1-3H3
InChIKeyKVEFKNNJJLHZFB-UHFFFAOYSA-N
XLogP2.75
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
CID 54430844
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
CID 38357092
2-(6-methoxy-2-oxochromen-7-yl)oxy-N-phenylacetamide
CID 62707255
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
[(2S,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate
CID 38355184
[(2R,3S)-2-(2-acetyloxypropan-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 3-methylbutanoate
CID 38355192
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
CID 19927657

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate?
The IUPAC name of (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate (CID 155292895) is (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate.
What is the SMILES notation for (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate?
The canonical SMILES for (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate is COc1cc2ccc(=O)oc2cc1OC(=O)CC(C)C.
What is the InChIKey of (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate?
The InChIKey is KVEFKNNJJLHZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(2)6-15(17)20-13-8-11-10(7-12(13)18-3)4-5-14(16)19-11/h4-5,7-9H,6H2,1-3H3.
What are the key properties of (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate?
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate has a molecular weight of 276.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate is sourced from PubChem (CID 155292895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).