(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C28H34F3N3O5S — CID 156636748

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 156636748) has the molecular formula C28H34F3N3O5S and a molecular weight of 581.66 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 156636748
• Molecular Formula: C28H34F3N3O5S
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.22
• IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: CC(C)Cc1ccccc1[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C(C)(C)O
• InChI: InChI=1S/C28H34F3N3O5S/c1-14(2)9-15-7-5-6-8-17(15)26(28(3,4)38)40-27-25(37)23(24(36)21(13-35)39-27)34-12-20(32-33-34)16-10-18(29)22(31)19(30)11-16/h5-8,10-12,14,21,23-27,35-38H,9,13H2,1-4H3/t21-,23+,24+,25-,26-,27+/m1/s1
• InChIKey: VCUAXODKLDNVTA-CCUOSZMHSA-N
• XLogP: 3.79
• TPSA: 120.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 156636748) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CC(C)Cc1ccccc1[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C(C)(C)O.

What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is VCUAXODKLDNVTA-CCUOSZMHSA-N. The full InChI is InChI=1S/C28H34F3N3O5S/c1-14(2)9-15-7-5-6-8-17(15)26(28(3,4)38)40-27-25(37)23(24(36)21(13-35)39-27)34-12-20(32-33-34)16-10-18(29)22(31)19(30)11-16/h5-8,10-12,14,21,23-27,35-38H,9,13H2,1-4H3/t21-,23+,24+,25-,26-,27+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 581.66 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R)-2-hydroxy-2-methyl-1-[2-(2-methylpropyl)phenyl]propyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 156636748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).