(4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol

C13H19NO3 — CID 102057659

IUPAC(4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol
SMILESC[C@@H]1OC(O)C[C@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C13H19NO3/c1-9-13(16)11(7-12(15)17-9)14-8-10-5-3-2-4-6-10/h2-6,9,11-16H,7-8H2,1H3/t9-,11-,12?,13+/m0/s1
InChIKeyZJJLVLNCLOEXHA-HGEKXBLGSA-N
MW237.30 g/mol
LogP0.63
Rot. Bonds3

About (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol

(4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol (PubChem CID 102057659) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol.

Molecular Properties

Compound Name(4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol
PubChem CID102057659
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol
SMILESC[C@@H]1OC(O)C[C@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C13H19NO3/c1-9-13(16)11(7-12(15)17-9)14-8-10-5-3-2-4-6-10/h2-6,9,11-16H,7-8H2,1H3/t9-,11-,12?,13+/m0/s1
InChIKeyZJJLVLNCLOEXHA-HGEKXBLGSA-N
XLogP0.63
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol?
The IUPAC name of (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol (CID 102057659) is (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol.
What is the SMILES notation for (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol?
The canonical SMILES for (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol is C[C@@H]1OC(O)C[C@H](NCc2ccccc2)[C@@H]1O.
What is the InChIKey of (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol?
The InChIKey is ZJJLVLNCLOEXHA-HGEKXBLGSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-13(16)11(7-12(15)17-9)14-8-10-5-3-2-4-6-10/h2-6,9,11-16H,7-8H2,1H3/t9-,11-,12?,13+/m0/s1.
What are the key properties of (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol?
(4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol has a molecular weight of 237.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4-(benzylamino)-6-methyloxane-2,5-diol is sourced from PubChem (CID 102057659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).