tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C32H32ClN7O7S2 — CID 166587108

About tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 166587108) has the molecular formula C32H32ClN7O7S2 and a molecular weight of 726.24 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 166587108
• Molecular Formula: C32H32ClN7O7S2
• Molecular Weight: 726.24 g/mol
• Exact Mass: 725.15
• IUPAC Name: tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: COC1[C@@H](Sc2cc(Cl)cnc2-c2ncco2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2csc(NC(=O)OC(C)(C)C)n2)nn1
• InChI: InChI=1S/C32H32ClN7O7S2/c1-32(2,3)47-31(41)37-30-36-20(16-48-30)19-14-40(39-38-19)24-25-21(15-44-28(46-25)17-8-6-5-7-9-17)45-29(26(24)42-4)49-22-12-18(33)13-35-23(22)27-34-10-11-43-27/h5-14,16,21,24-26,28-29H,15H2,1-4H3,(H,36,37,41)/t21?,24-,25-,26?,28?,29+/m0/s1
• InChIKey: OOTSXQHXJPRRQN-CNIZHXDHSA-N
• XLogP: 6.64
• TPSA: 157.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.24
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 166587108) is tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC1[C@@H](Sc2cc(Cl)cnc2-c2ncco2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2csc(NC(=O)OC(C)(C)C)n2)nn1.

What is the InChIKey of tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is OOTSXQHXJPRRQN-CNIZHXDHSA-N. The full InChI is InChI=1S/C32H32ClN7O7S2/c1-32(2,3)47-31(41)37-30-36-20(16-48-30)19-14-40(39-38-19)24-25-21(15-44-28(46-25)17-8-6-5-7-9-17)45-29(26(24)42-4)49-22-12-18(33)13-35-23(22)27-34-10-11-43-27/h5-14,16,21,24-26,28-29H,15H2,1-4H3,(H,36,37,41)/t21?,24-,25-,26?,28?,29+/m0/s1.

What are the key properties of tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 726.24 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 166587108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).