2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate

C14H17NO7 — CID 11088221

IUPAC2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1ON(C(=O)OCc2ccccc2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17NO7/c1-20-13(18)12-11(17)10(16)7-15(22-12)14(19)21-8-9-5-3-2-4-6-9/h2-6,10-12,16-17H,7-8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyNSHKOJHKTFPBOG-IJLUTSLNSA-N
MW311.29 g/mol
LogP-0.17
Rot. Bonds3

About 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate

2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate (PubChem CID 11088221) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate
PubChem CID11088221
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1ON(C(=O)OCc2ccccc2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17NO7/c1-20-13(18)12-11(17)10(16)7-15(22-12)14(19)21-8-9-5-3-2-4-6-9/h2-6,10-12,16-17H,7-8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyNSHKOJHKTFPBOG-IJLUTSLNSA-N
XLogP-0.17
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate?
The IUPAC name of 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate (CID 11088221) is 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate?
The canonical SMILES for 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate is COC(=O)[C@@H]1ON(C(=O)OCc2ccccc2)C[C@@H](O)[C@H]1O.
What is the InChIKey of 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate?
The InChIKey is NSHKOJHKTFPBOG-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H17NO7/c1-20-13(18)12-11(17)10(16)7-15(22-12)14(19)21-8-9-5-3-2-4-6-9/h2-6,10-12,16-17H,7-8H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate?
2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate has a molecular weight of 311.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate is sourced from PubChem (CID 11088221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).