[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

C34H31F5O9S2 — CID 123157635

About [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 123157635) has the molecular formula C34H31F5O9S2 and a molecular weight of 742.74 g/mol. Its IUPAC name is [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

• Compound Name: [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
• PubChem CID: 123157635
• Molecular Formula: C34H31F5O9S2
• Molecular Weight: 742.74 g/mol
• Exact Mass: 742.13
• IUPAC Name: [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
• SMILES: C=C(C)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H31F5O9S2/c1-19(2)29(40)46-27-24-18-23-25(27)30(41)47-28(23)26(24)31(42)48-32(33(35,36)37)34(38,39)50(43,44,45)49(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-28,32H,1,18H2,2H3,(H2,43,44,45)
• InChIKey: DYPXHSLGCTXLHX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.74
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

The IUPAC name of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 123157635) is [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

What is the SMILES notation for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

The canonical SMILES for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is C=C(C)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

The InChIKey is DYPXHSLGCTXLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F5O9S2/c1-19(2)29(40)46-27-24-18-23-25(27)30(41)47-28(23)26(24)31(42)48-32(33(35,36)37)34(38,39)50(43,44,45)49(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-28,32H,1,18H2,2H3,(H2,43,44,45).

What are the key properties of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 742.74 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 123157635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).