(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C24H29F3N4O5 — CID 163238445

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 163238445) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 163238445
• Molecular Formula: C24H29F3N4O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.21
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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]1CC1=NOC2(CCCCC2)C1
• InChI: InChI=1S/C24H29F3N4O5/c1-34-23-18(9-14-10-24(36-29-14)5-3-2-4-6-24)35-19(12-32)22(33)21(23)31-11-17(28-30-31)13-7-15(25)20(27)16(26)8-13/h7-8,11,18-19,21-23,32-33H,2-6,9-10,12H2,1H3/t18-,19-,21+,22+,23+/m1/s1
• InChIKey: RFBAYRBJXQKTAO-XDOCFNAUSA-N
• XLogP: 2.91
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
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,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 163238445) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-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]1CC1=NOC2(CCCCC2)C1.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is RFBAYRBJXQKTAO-XDOCFNAUSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-34-23-18(9-14-10-24(36-29-14)5-3-2-4-6-24)35-19(12-32)22(33)21(23)31-11-17(28-30-31)13-7-15(25)20(27)16(26)8-13/h7-8,11,18-19,21-23,32-33H,2-6,9-10,12H2,1H3/t18-,19-,21+,22+,23+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 510.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 163238445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).