tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C35H58N4O9S2 — CID 159389064

About tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 159389064) has the molecular formula C35H58N4O9S2 and a molecular weight of 743.00 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
• PubChem CID: 159389064
• Molecular Formula: C35H58N4O9S2
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.36
• IUPAC Name: tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
• SMILES: C=CCO[C@H]1[C@H](C)[C@@H](CC)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12.C=CCO[C@H]1[C@H](C)[C@@H](CO)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12
• InChI: InChI=1S/C18H30N2O4S.C17H28N2O5S/c1-8-10-22-14-11(3)12(9-2)23-15-13(14)19-16(25-15)20(7)17(21)24-18(4,5)6;1-7-8-22-13-10(2)11(9-20)23-14-12(13)18-15(25-14)19(6)16(21)24-17(3,4)5/h8,11-15H,1,9-10H2,2-7H3;7,10-14,20H,1,8-9H2,2-6H3/t11-,12-,13-,14+,15-;10-,11-,12-,13+,14-/m11/s1
• InChIKey: LLWMRSJRZRYJEB-OARFKEQMSA-N
• XLogP: 5.92
• TPSA: 140.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 159389064) is tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is C=CCO[C@H]1[C@H](C)[C@@H](CC)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12.C=CCO[C@H]1[C@H](C)[C@@H](CO)O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@H]12.

What is the InChIKey of tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?

The InChIKey is LLWMRSJRZRYJEB-OARFKEQMSA-N. The full InChI is InChI=1S/C18H30N2O4S.C17H28N2O5S/c1-8-10-22-14-11(3)12(9-2)23-15-13(14)19-16(25-15)20(7)17(21)24-18(4,5)6;1-7-8-22-13-10(2)11(9-20)23-14-12(13)18-15(25-14)19(6)16(21)24-17(3,4)5/h8,11-15H,1,9-10H2,2-7H3;7,10-14,20H,1,8-9H2,2-6H3/t11-,12-,13-,14+,15-;10-,11-,12-,13+,14-/m11/s1.

What are the key properties of tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?

tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 743.00 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 159389064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).