(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid

C13H12O6 — CID 95166968

IUPAC(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@H](c2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C13H12O6/c14-11-6-8(13(15)16)12(19-11)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5,8,12H,3-4,6H2,(H,15,16)/t8-,12-/m0/s1
InChIKeyXRSPFSAIGMZJDZ-UFBFGSQYSA-N
MW264.23 g/mol
LogP1.15
Rot. Bonds2

About (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid

(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid (PubChem CID 95166968) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
PubChem CID95166968
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)[C@H](c2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C13H12O6/c14-11-6-8(13(15)16)12(19-11)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5,8,12H,3-4,6H2,(H,15,16)/t8-,12-/m0/s1
InChIKeyXRSPFSAIGMZJDZ-UFBFGSQYSA-N
XLogP1.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(2R,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 95166692
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 46949162
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(3-chloro-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 102547393
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913
(2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034925
(2S,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034924
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 138684601
(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide
CID 95166716
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid (CID 95166968) is (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid is O=C1C[C@H](C(=O)O)[C@H](c2ccc3c(c2)OCCO3)O1.
What is the InChIKey of (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid?
The InChIKey is XRSPFSAIGMZJDZ-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H12O6/c14-11-6-8(13(15)16)12(19-11)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5,8,12H,3-4,6H2,(H,15,16)/t8-,12-/m0/s1.
What are the key properties of (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid?
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid has a molecular weight of 264.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 95166968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).