3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol

C33H41F3N4O6S — CID 163212694

About 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol

3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol (PubChem CID 163212694) has the molecular formula C33H41F3N4O6S and a molecular weight of 678.77 g/mol. Its IUPAC name is 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol.

Molecular Properties

• Compound Name: 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol
• PubChem CID: 163212694
• Molecular Formula: C33H41F3N4O6S
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.27
• IUPAC Name: 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol
• 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]1Sc1ccnc(CC2(O)CCC3(CCC(O)CC3)CC2)c1C
• InChI: InChI=1S/C33H41F3N4O6S/c1-18-23(15-33(44)10-8-32(9-11-33)6-3-20(42)4-7-32)37-12-5-26(18)47-31-30(45-2)28(29(43)25(17-41)46-31)40-16-24(38-39-40)19-13-21(34)27(36)22(35)14-19/h5,12-14,16,20,25,28-31,41-44H,3-4,6-11,15,17H2,1-2H3/t20?,25-,28+,29+,30-,31+,32?,33?/m1/s1
• InChIKey: VNYDCPZGIVTTJI-LVGBDWSASA-N
• XLogP: 4.26
• TPSA: 142.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol?

The IUPAC name of 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol (CID 163212694) is 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol.

What is the SMILES notation for 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol?

The canonical SMILES for 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol 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]1Sc1ccnc(CC2(O)CCC3(CCC(O)CC3)CC2)c1C.

What is the InChIKey of 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol?

The InChIKey is VNYDCPZGIVTTJI-LVGBDWSASA-N. The full InChI is InChI=1S/C33H41F3N4O6S/c1-18-23(15-33(44)10-8-32(9-11-33)6-3-20(42)4-7-32)37-12-5-26(18)47-31-30(45-2)28(29(43)25(17-41)46-31)40-16-24(38-39-40)19-13-21(34)27(36)22(35)14-19/h5,12-14,16,20,25,28-31,41-44H,3-4,6-11,15,17H2,1-2H3/t20?,25-,28+,29+,30-,31+,32?,33?/m1/s1.

What are the key properties of 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol?

3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol has a molecular weight of 678.77 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-3-methyl-2-pyridinyl]methyl]spiro[5.5]undecane-3,9-diol is sourced from PubChem (CID 163212694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).