methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate

C15H14O6 — CID 158000063

IUPACmethyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H14O6/c1-20-14(18)5-3-10(16)6-9-7-15(19)21-13-8-11(17)2-4-12(9)13/h2,4,7-8,17H,3,5-6H2,1H3
InChIKeyUECWMNZGARWMSF-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.56
Rot. Bonds5

About methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate

methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate (PubChem CID 158000063) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
PubChem CID158000063
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Namemethyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H14O6/c1-20-14(18)5-3-10(16)6-9-7-15(19)21-13-8-11(17)2-4-12(9)13/h2,4,7-8,17H,3,5-6H2,1H3
InChIKeyUECWMNZGARWMSF-UHFFFAOYSA-N
XLogP1.56
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate?
The IUPAC name of methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate (CID 158000063) is methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate.
What is the SMILES notation for methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate?
The canonical SMILES for methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate is COC(=O)CCC(=O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate?
The InChIKey is UECWMNZGARWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-20-14(18)5-3-10(16)6-9-7-15(19)21-13-8-11(17)2-4-12(9)13/h2,4,7-8,17H,3,5-6H2,1H3.
What are the key properties of methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate?
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate has a molecular weight of 290.27 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate is sourced from PubChem (CID 158000063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).