(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol

C10H20N2O4 — CID 118227724

IUPAC(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol
SMILESCC1/N=C(/N(C)C)OC[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20N2O4/c1-6-8(14)9(15)7(4-13)5-16-10(11-6)12(2)3/h6-9,13-15H,4-5H2,1-3H3/b11-10-/t6?,7-,8+,9+/m0/s1
InChIKeyPLKICSFGKGBYLN-ZYZJSINYSA-N
MW232.28 g/mol
LogP-1.35
Rot. Bonds1

About (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol

(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol (PubChem CID 118227724) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol.

Molecular Properties

Compound Name(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol
PubChem CID118227724
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol
SMILESCC1/N=C(/N(C)C)OC[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20N2O4/c1-6-8(14)9(15)7(4-13)5-16-10(11-6)12(2)3/h6-9,13-15H,4-5H2,1-3H3/b11-10-/t6?,7-,8+,9+/m0/s1
InChIKeyPLKICSFGKGBYLN-ZYZJSINYSA-N
XLogP-1.35
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol with MolForge

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Related Compounds

(4R)-4-butyl-N,N-dimethyl-4,5-dihydro-1,3-oxazol-2-amine
CID 15939238
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CID 10773584
CID 157394742
CID 157394742
(2S,3S,4R,5R)-5-(hydroxymethyl)oxane-2,3,4-triol
CID 175738695
(3R,4R,5S,6R,7S)-7-(hydroxymethyl)oxocane-3,4,5,6-tetrol
CID 7784271
(3aR,4R,5R,6R,7aS)-2-(diethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 67480404
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
3-amino-6-(hydroxymethyl)oxepane-4,5-diol
CID 146664053
(2R,3R,4R)-4-(hydroxymethyl)oxolane-2,3-diol
CID 156614302
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol?
The IUPAC name of (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol (CID 118227724) is (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol.
What is the SMILES notation for (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol?
The canonical SMILES for (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol is CC1/N=C(/N(C)C)OC[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol?
The InChIKey is PLKICSFGKGBYLN-ZYZJSINYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-6-8(14)9(15)7(4-13)5-16-10(11-6)12(2)3/h6-9,13-15H,4-5H2,1-3H3/b11-10-/t6?,7-,8+,9+/m0/s1.
What are the key properties of (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol?
(5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol has a molecular weight of 232.28 g/mol, XLogP of -1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-2-(dimethylamino)-7-(hydroxymethyl)-4-methyl-5,6,7,8-tetrahydro-4H-1,3-oxazocine-5,6-diol is sourced from PubChem (CID 118227724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).