(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C29H29F5N6O7S — CID 155797812

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 155797812) has the molecular formula C29H29F5N6O7S and a molecular weight of 700.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 155797812
• Molecular Formula: C29H29F5N6O7S
• Molecular Weight: 700.64 g/mol
• Exact Mass: 700.17
• IUPAC Name: (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(OC(F)F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C29H29F5N6O7S/c1-44-27-24(40-9-19(36-38-40)14-6-16(30)23(32)17(31)7-14)26(43)21(10-41)47-28(27)48-22-12-45-11-20(25(22)42)39-8-18(35-37-39)13-3-2-4-15(5-13)46-29(33)34/h2-9,20-22,24-29,41-43H,10-12H2,1H3/t20-,21+,22+,24-,25+,26-,27+,28-/m0/s1
• InChIKey: FZENFIKBPODKDQ-XBSVYHDWSA-N
• XLogP: 2.59
• TPSA: 159.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 155797812) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(OC(F)F)c3)nn2)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is FZENFIKBPODKDQ-XBSVYHDWSA-N. The full InChI is InChI=1S/C29H29F5N6O7S/c1-44-27-24(40-9-19(36-38-40)14-6-16(30)23(32)17(31)7-14)26(43)21(10-41)47-28(27)48-22-12-45-11-20(25(22)42)39-8-18(35-37-39)13-3-2-4-15(5-13)46-29(33)34/h2-9,20-22,24-29,41-43H,10-12H2,1H3/t20-,21+,22+,24-,25+,26-,27+,28-/m0/s1.

What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 700.64 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 155797812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).