2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate

C21H26O7 — CID 88591831

IUPAC2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCOC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H26O7/c1-4-8-21(3,5-2)20(25)27-10-9-26-18(23)11-14-12-19(24)28-17-13-15(22)6-7-16(14)17/h6-7,12-13,22H,4-5,8-11H2,1-3H3
InChIKeyQWOQWYRTJJNWDO-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.34
Rot. Bonds9

About 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate

2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate (PubChem CID 88591831) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
PubChem CID88591831
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCOC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H26O7/c1-4-8-21(3,5-2)20(25)27-10-9-26-18(23)11-14-12-19(24)28-17-13-15(22)6-7-16(14)17/h6-7,12-13,22H,4-5,8-11H2,1-3H3
InChIKeyQWOQWYRTJJNWDO-UHFFFAOYSA-N
XLogP3.34
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
CID 118362293
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-hydroxy-4-octylchromen-2-one
CID 139771377
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
The IUPAC name of 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate (CID 88591831) is 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
The canonical SMILES for 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate is CCCC(C)(CC)C(=O)OCCOC(=O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
The InChIKey is QWOQWYRTJJNWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-4-8-21(3,5-2)20(25)27-10-9-26-18(23)11-14-12-19(24)28-17-13-15(22)6-7-16(14)17/h6-7,12-13,22H,4-5,8-11H2,1-3H3.
What are the key properties of 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate has a molecular weight of 390.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate is sourced from PubChem (CID 88591831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).