[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C21H28O7 — CID 143379286

IUPAC[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCCC(C)(C)OCC(C)(C)O)ccc12
InChIInChI=1S/C21H28O7/c1-14-10-18(22)28-17-11-15(6-7-16(14)17)26-12-19(23)25-9-8-21(4,5)27-13-20(2,3)24/h6-7,10-11,24H,8-9,12-13H2,1-5H3
InChIKeyBUGKISKKRMAYIO-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.98
Rot. Bonds9

About [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 143379286) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID143379286
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCCC(C)(C)OCC(C)(C)O)ccc12
InChIInChI=1S/C21H28O7/c1-14-10-18(22)28-17-11-15(6-7-16(14)17)26-12-19(23)25-9-8-21(4,5)27-13-20(2,3)24/h6-7,10-11,24H,8-9,12-13H2,1-5H3
InChIKeyBUGKISKKRMAYIO-UHFFFAOYSA-N
XLogP2.98
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3132124
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 143379286) is [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCCC(C)(C)OCC(C)(C)O)ccc12.
What is the InChIKey of [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is BUGKISKKRMAYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-14-10-18(22)28-17-11-15(6-7-16(14)17)26-12-19(23)25-9-8-21(4,5)27-13-20(2,3)24/h6-7,10-11,24H,8-9,12-13H2,1-5H3.
What are the key properties of [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 392.45 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 143379286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).