2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one

C13H15NO6 — CID 10085100

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one
SMILESCc1cccc2c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)oc12
InChIInChI=1S/C13H15NO6/c1-6-3-2-4-7-11(6)20-14(12(7)18)13-10(17)9(16)8(5-15)19-13/h2-4,8-10,13,15-17H,5H2,1H3/t8-,9-,10-,13-/m1/s1
InChIKeyACZYEBRPFRJLRL-VWMGYNLJSA-N
MW281.26 g/mol
LogP-0.49
Rot. Bonds2

About 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one (PubChem CID 10085100) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one
PubChem CID10085100
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one
SMILESCc1cccc2c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)oc12
InChIInChI=1S/C13H15NO6/c1-6-3-2-4-7-11(6)20-14(12(7)18)13-10(17)9(16)8(5-15)19-13/h2-4,8-10,13,15-17H,5H2,1H3/t8-,9-,10-,13-/m1/s1
InChIKeyACZYEBRPFRJLRL-VWMGYNLJSA-N
XLogP-0.49
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one (CID 10085100) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one is Cc1cccc2c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)oc12.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one?
The InChIKey is ACZYEBRPFRJLRL-VWMGYNLJSA-N. The full InChI is InChI=1S/C13H15NO6/c1-6-3-2-4-7-11(6)20-14(12(7)18)13-10(17)9(16)8(5-15)19-13/h2-4,8-10,13,15-17H,5H2,1H3/t8-,9-,10-,13-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one has a molecular weight of 281.26 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 10085100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).