methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate

C13H14O6 — CID 171864790

IUPACmethyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc2c(c1)OCCC2=O
InChIInChI=1S/C13H14O6/c1-18-13(17)12(16)11(15)7-2-3-8-9(14)4-5-19-10(8)6-7/h2-3,6,11-12,15-16H,4-5H2,1H3
InChIKeyXKCHZIFSMKSYMI-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.22
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate

methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate (PubChem CID 171864790) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
PubChem CID171864790
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc2c(c1)OCCC2=O
InChIInChI=1S/C13H14O6/c1-18-13(17)12(16)11(15)7-2-3-8-9(14)4-5-19-10(8)6-7/h2-3,6,11-12,15-16H,4-5H2,1H3
InChIKeyXKCHZIFSMKSYMI-UHFFFAOYSA-N
XLogP0.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
CID 62394211
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
CID 171870961
methyl 2-(3,4-dihydro-2H-chromen-7-yl)propanoate
CID 105475565
7-[(4-methoxyphenyl)-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870805

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate (CID 171864790) is methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate is COC(=O)C(O)C(O)c1ccc2c(c1)OCCC2=O.
What is the InChIKey of methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate?
The InChIKey is XKCHZIFSMKSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-18-13(17)12(16)11(15)7-2-3-8-9(14)4-5-19-10(8)6-7/h2-3,6,11-12,15-16H,4-5H2,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate?
methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate has a molecular weight of 266.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate is sourced from PubChem (CID 171864790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).