[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate

C14H27NO7 — CID 67372598

IUPAC[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H27NO7/c1-3-4-5-6-8(2)15-14(20)22-13-12(19)11(18)10(17)9(7-16)21-13/h8-13,16-19H,3-7H2,1-2H3,(H,15,20)/t8?,9-,10-,11+,12-,13-/m0/s1
InChIKeyZYBVXWXTWHFWCC-OBRSCCDWSA-N
MW321.37 g/mol
LogP-0.52
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate

[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate (PubChem CID 67372598) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate
PubChem CID67372598
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H27NO7/c1-3-4-5-6-8(2)15-14(20)22-13-12(19)11(18)10(17)9(7-16)21-13/h8-13,16-19H,3-7H2,1-2H3,(H,15,20)/t8?,9-,10-,11+,12-,13-/m0/s1
InChIKeyZYBVXWXTWHFWCC-OBRSCCDWSA-N
XLogP-0.52
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 5-0.52
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

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-(dodecanoylamino)-3-methylbutanoate
CID 122203936
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
butyl [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 22857916
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 141084718

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate?
The IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate (CID 67372598) is [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate is CCCCCC(C)NC(=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate?
The InChIKey is ZYBVXWXTWHFWCC-OBRSCCDWSA-N. The full InChI is InChI=1S/C14H27NO7/c1-3-4-5-6-8(2)15-14(20)22-13-12(19)11(18)10(17)9(7-16)21-13/h8-13,16-19H,3-7H2,1-2H3,(H,15,20)/t8?,9-,10-,11+,12-,13-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate?
[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate has a molecular weight of 321.37 g/mol, XLogP of -0.52, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptan-2-ylcarbamate is sourced from PubChem (CID 67372598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).