[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate

C10H16N2O6S — CID 140675222

IUPAC[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C10H16N2O6S/c1-2-11-9(16)18-10-12-5-7(15)6(14)4(3-13)17-8(5)19-10/h4-8,13-15H,2-3H2,1H3,(H,11,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyQRHWCCDJOXAVHR-FMDGEEDCSA-N
MW292.31 g/mol
LogP-1.36
Rot. Bonds2

About [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate

[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate (PubChem CID 140675222) has the molecular formula C10H16N2O6S and a molecular weight of 292.31 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate
PubChem CID140675222
Molecular FormulaC10H16N2O6S
Molecular Weight292.31 g/mol
Exact Mass292.07
IUPAC Name[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C10H16N2O6S/c1-2-11-9(16)18-10-12-5-7(15)6(14)4(3-13)17-8(5)19-10/h4-8,13-15H,2-3H2,1H3,(H,11,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyQRHWCCDJOXAVHR-FMDGEEDCSA-N
XLogP-1.36
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate (CID 140675222) is [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate is CCNC(=O)OC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate?
The InChIKey is QRHWCCDJOXAVHR-FMDGEEDCSA-N. The full InChI is InChI=1S/C10H16N2O6S/c1-2-11-9(16)18-10-12-5-7(15)6(14)4(3-13)17-8(5)19-10/h4-8,13-15H,2-3H2,1H3,(H,11,16)/t4-,5-,6-,7-,8-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate?
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate has a molecular weight of 292.31 g/mol, XLogP of -1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate is sourced from PubChem (CID 140675222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).