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

C15H29NO7 — CID 2733955

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,14+/m1/s1
InChIKeyXPIVOYOQXKNYHA-RGDJUOJXSA-N
MW335.40 g/mol
LogP0.14
Rot. Bonds9

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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate (PubChem CID 2733955) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
PubChem CID2733955
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,14+/m1/s1
InChIKeyXPIVOYOQXKNYHA-RGDJUOJXSA-N
XLogP0.14
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.14
H-Bond Donors ≤ 54
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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate (CID 2733955) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate is CCCCCCCNC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
The InChIKey is XPIVOYOQXKNYHA-RGDJUOJXSA-N. The full InChI is InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate has a molecular weight of 335.40 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate is sourced from PubChem (CID 2733955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).