2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one

C12H13NO6 — CID 10378281

IUPAC2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one
SMILESO=c1c2ccccc2on1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13NO6/c14-5-8-9(15)10(16)12(18-8)13-11(17)6-3-1-2-4-7(6)19-13/h1-4,8-10,12,14-16H,5H2/t8-,9-,10+,12+/m1/s1
InChIKeyNXIPSLGDIVHVRD-SVDPJWKOSA-N
MW267.24 g/mol
LogP-0.79
Rot. Bonds2

About 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one

2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one (PubChem CID 10378281) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one
PubChem CID10378281
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one
SMILESO=c1c2ccccc2on1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13NO6/c14-5-8-9(15)10(16)12(18-8)13-11(17)6-3-1-2-4-7(6)19-13/h1-4,8-10,12,14-16H,5H2/t8-,9-,10+,12+/m1/s1
InChIKeyNXIPSLGDIVHVRD-SVDPJWKOSA-N
XLogP-0.79
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one?
The IUPAC name of 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one (CID 10378281) is 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one?
The canonical SMILES for 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one is O=c1c2ccccc2on1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one?
The InChIKey is NXIPSLGDIVHVRD-SVDPJWKOSA-N. The full InChI is InChI=1S/C12H13NO6/c14-5-8-9(15)10(16)12(18-8)13-11(17)6-3-1-2-4-7(6)19-13/h1-4,8-10,12,14-16H,5H2/t8-,9-,10+,12+/m1/s1.
What are the key properties of 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one?
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one has a molecular weight of 267.24 g/mol, XLogP of -0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 10378281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).