2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one

C15H19NO6 — CID 147374992

IUPAC2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one
SMILESCO[C@@H]1OC(CO)[C@@H](C)C(O)C1n1oc2ccccc2c1=O
InChIInChI=1S/C15H19NO6/c1-8-11(7-17)21-15(20-2)12(13(8)18)16-14(19)9-5-3-4-6-10(9)22-16/h3-6,8,11-13,15,17-18H,7H2,1-2H3/t8-,11?,12?,13?,15-/m1/s1
InChIKeyDJVLPUTYWKLYDW-ZRKYIICWSA-N
MW309.32 g/mol
LogP0.50
Rot. Bonds3

About 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one

2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one (PubChem CID 147374992) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one
PubChem CID147374992
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one
SMILESCO[C@@H]1OC(CO)[C@@H](C)C(O)C1n1oc2ccccc2c1=O
InChIInChI=1S/C15H19NO6/c1-8-11(7-17)21-15(20-2)12(13(8)18)16-14(19)9-5-3-4-6-10(9)22-16/h3-6,8,11-13,15,17-18H,7H2,1-2H3/t8-,11?,12?,13?,15-/m1/s1
InChIKeyDJVLPUTYWKLYDW-ZRKYIICWSA-N
XLogP0.50
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one?
The IUPAC name of 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one (CID 147374992) is 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one?
The canonical SMILES for 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one is CO[C@@H]1OC(CO)[C@@H](C)C(O)C1n1oc2ccccc2c1=O.
What is the InChIKey of 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one?
The InChIKey is DJVLPUTYWKLYDW-ZRKYIICWSA-N. The full InChI is InChI=1S/C15H19NO6/c1-8-11(7-17)21-15(20-2)12(13(8)18)16-14(19)9-5-3-4-6-10(9)22-16/h3-6,8,11-13,15,17-18H,7H2,1-2H3/t8-,11?,12?,13?,15-/m1/s1.
What are the key properties of 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one?
2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one has a molecular weight of 309.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 147374992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).