(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C12H13NO5 — CID 66736976

IUPAC(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CO)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO5/c14-7-9-6-13(12(15)18-9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5,9,14H,3-4,6-7H2/t9-/m0/s1
InChIKeyTXDOODWWEYTBAJ-VIFPVBQESA-N
MW251.24 g/mol
LogP0.78
Rot. Bonds2

About (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 66736976) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID66736976
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CO)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO5/c14-7-9-6-13(12(15)18-9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5,9,14H,3-4,6-7H2/t9-/m0/s1
InChIKeyTXDOODWWEYTBAJ-VIFPVBQESA-N
XLogP0.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 66736976) is (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@H](CO)CN1c1ccc2c(c1)OCCO2.
What is the InChIKey of (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is TXDOODWWEYTBAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO5/c14-7-9-6-13(12(15)18-9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5,9,14H,3-4,6-7H2/t9-/m0/s1.
What are the key properties of (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 251.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66736976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).