(8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid

C28H34ClF2N5O9 — CID 163238416

About (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid

(8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid (PubChem CID 163238416) has the molecular formula C28H34ClF2N5O9 and a molecular weight of 658.06 g/mol. Its IUPAC name is (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
• PubChem CID: 163238416
• Molecular Formula: C28H34ClF2N5O9
• Molecular Weight: 658.06 g/mol
• Exact Mass: 657.20
• IUPAC Name: (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(C1)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C28H34ClF2N5O9/c1-27(2,3)44-26(41)35-12-28(9-17(35)25(39)40)8-13(33-45-28)7-18-24(42-4)22(23(38)19(11-37)43-18)36-10-16(32-34-36)14-5-6-15(29)21(31)20(14)30/h5-6,10,17-19,22-24,37-38H,7-9,11-12H2,1-4H3,(H,39,40)/t17-,18+,19+,22-,23-,24-,28?/m0/s1
• InChIKey: KMTKHLXQAADNLJ-AYSILNSXSA-N
• XLogP: 2.55
• TPSA: 178.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.06
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?

The IUPAC name of (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid (CID 163238416) is (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid.

What is the SMILES notation for (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?

The canonical SMILES for (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid is CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NOC2(C1)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?

The InChIKey is KMTKHLXQAADNLJ-AYSILNSXSA-N. The full InChI is InChI=1S/C28H34ClF2N5O9/c1-27(2,3)44-26(41)35-12-28(9-17(35)25(39)40)8-13(33-45-28)7-18-24(42-4)22(23(38)19(11-37)43-18)36-10-16(32-34-36)14-5-6-15(29)21(31)20(14)30/h5-6,10,17-19,22-24,37-38H,7-9,11-12H2,1-4H3,(H,39,40)/t17-,18+,19+,22-,23-,24-,28?/m0/s1.

What are the key properties of (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?

(8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid has a molecular weight of 658.06 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid is sourced from PubChem (CID 163238416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).