(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol

C13H19NO5 — CID 7529495

IUPAC(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol
SMILESCc1ccc(NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H19NO5/c1-8-2-4-9(5-3-8)14-7-13(18)12(17)11(16)10(15)6-19-13/h2-5,10-12,14-18H,6-7H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyWOCHALJRKPARRT-FVCCEPFGSA-N
MW269.30 g/mol
LogP-0.79
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol

(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol (PubChem CID 7529495) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol
PubChem CID7529495
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol
SMILESCc1ccc(NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H19NO5/c1-8-2-4-9(5-3-8)14-7-13(18)12(17)11(16)10(15)6-19-13/h2-5,10-12,14-18H,6-7H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyWOCHALJRKPARRT-FVCCEPFGSA-N
XLogP-0.79
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol (CID 7529495) is (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol is Cc1ccc(NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol?
The InChIKey is WOCHALJRKPARRT-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8-2-4-9(5-3-8)14-7-13(18)12(17)11(16)10(15)6-19-13/h2-5,10-12,14-18H,6-7H2,1H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol?
(2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol has a molecular weight of 269.30 g/mol, XLogP of -0.79, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(4-methylanilino)methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 7529495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).