1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one

C14H27NO6 — CID 141107812

IUPAC1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
SMILES[2H]C(CCCCCC)C(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C14H27NO6/c1-2-3-4-5-6-7-10(17)14(20)13(15)12(19)11(18)9(8-16)21-14/h9,11-13,16,18-20H,2-8,15H2,1H3/t9-,11-,12+,13-,14?/m1/s1/i7D/t7?,9-,11-,12+,13-,14?
InChIKeyMEGIXDRJUCONRD-XXLLTMRESA-N
MW306.38 g/mol
LogP-0.96
Rot. Bonds8

About 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one

1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one (PubChem CID 141107812) has the molecular formula C14H27NO6 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one.

Molecular Properties

Compound Name1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
PubChem CID141107812
Molecular FormulaC14H27NO6
Molecular Weight306.38 g/mol
Exact Mass306.19
IUPAC Name1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
SMILES[2H]C(CCCCCC)C(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C14H27NO6/c1-2-3-4-5-6-7-10(17)14(20)13(15)12(19)11(18)9(8-16)21-14/h9,11-13,16,18-20H,2-8,15H2,1H3/t9-,11-,12+,13-,14?/m1/s1/i7D/t7?,9-,11-,12+,13-,14?
InChIKeyMEGIXDRJUCONRD-XXLLTMRESA-N
XLogP-0.96
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 70149269
tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 131739857
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide
CID 141113309

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one?
The IUPAC name of 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one (CID 141107812) is 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one.
What is the SMILES notation for 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one?
The canonical SMILES for 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one is [2H]C(CCCCCC)C(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one?
The InChIKey is MEGIXDRJUCONRD-XXLLTMRESA-N. The full InChI is InChI=1S/C14H27NO6/c1-2-3-4-5-6-7-10(17)14(20)13(15)12(19)11(18)9(8-16)21-14/h9,11-13,16,18-20H,2-8,15H2,1H3/t9-,11-,12+,13-,14?/m1/s1/i7D/t7?,9-,11-,12+,13-,14?.
What are the key properties of 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one?
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one has a molecular weight of 306.38 g/mol, XLogP of -0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one is sourced from PubChem (CID 141107812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).