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

C15H29NO7 — CID 141087416

IUPAC[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-14(20)22-9-10-11(17)12(18)13(19)15(2,21)23-10/h10-13,17-19,21H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,15+/m1/s1
InChIKeyAMCAMDBWFHHYMR-VVSAWPALSA-N
MW335.40 g/mol
LogP-0.13
Rot. Bonds8

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

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate (PubChem CID 141087416) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate
PubChem CID141087416
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-14(20)22-9-10-11(17)12(18)13(19)15(2,21)23-10/h10-13,17-19,21H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,15+/m1/s1
InChIKeyAMCAMDBWFHHYMR-VVSAWPALSA-N
XLogP-0.13
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.13
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,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate (CID 141087416) is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate is CCCCCCCNC(=O)OC[C@H]1O[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate?
The InChIKey is AMCAMDBWFHHYMR-VVSAWPALSA-N. The full InChI is InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-14(20)22-9-10-11(17)12(18)13(19)15(2,21)23-10/h10-13,17-19,21H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,15+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate?
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate has a molecular weight of 335.40 g/mol, XLogP of -0.13, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]methyl N-heptylcarbamate is sourced from PubChem (CID 141087416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).