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

C14H27NO7 — CID 67431709

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H27NO7/c1-2-3-4-5-6-7-15-14(20)22-13-12(19)11(18)10(17)9(8-16)21-13/h9-13,16-19H,2-8H2,1H3,(H,15,20)/t9-,10-,11+,12-,13-/m1/s1
InChIKeyCETZUCFFBLMOFB-UJPOAAIJSA-N
MW321.37 g/mol
LogP-0.52
Rot. Bonds8

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

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate (PubChem CID 67431709) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate
PubChem CID67431709
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H27NO7/c1-2-3-4-5-6-7-15-14(20)22-13-12(19)11(18)10(17)9(8-16)21-13/h9-13,16-19H,2-8H2,1H3,(H,15,20)/t9-,10-,11+,12-,13-/m1/s1
InChIKeyCETZUCFFBLMOFB-UJPOAAIJSA-N
XLogP-0.52
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate (CID 67431709) is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate is CCCCCCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate?
The InChIKey is CETZUCFFBLMOFB-UJPOAAIJSA-N. The full InChI is InChI=1S/C14H27NO7/c1-2-3-4-5-6-7-15-14(20)22-13-12(19)11(18)10(17)9(8-16)21-13/h9-13,16-19H,2-8H2,1H3,(H,15,20)/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate?
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate has a molecular weight of 321.37 g/mol, XLogP of -0.52, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-heptylcarbamate is sourced from PubChem (CID 67431709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).