[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate

C56H44F2O11S2 — CID 161132341

About [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate

[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 161132341) has the molecular formula C56H44F2O11S2 and a molecular weight of 995.09 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
• PubChem CID: 161132341
• Molecular Formula: C56H44F2O11S2
• Molecular Weight: 995.09 g/mol
• Exact Mass: 994.23
• IUPAC Name: [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
• SMILES: CC(=O)O[C@@H]1S[C@H](COC(=O)c2ccc3ccccc3c2)[C@@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1F.O=C(OC[C@H]1S[C@@H](O)[C@@H](F)[C@@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H23FO6S.C27H21FO5S/c1-17(31)35-29-25(30)26(36-28(33)23-13-11-19-7-3-5-9-21(19)15-23)24(37-29)16-34-27(32)22-12-10-18-6-2-4-8-20(18)14-22;28-23-24(33-26(30)21-12-10-17-6-2-4-8-19(17)14-21)22(34-27(23)31)15-32-25(29)20-11-9-16-5-1-3-7-18(16)13-20/h2-15,24-26,29H,16H2,1H3;1-14,22-24,27,31H,15H2/t24-,25+,26-,29-;22-,23+,24-,27-/m11/s1
• InChIKey: UMIYCWVCVGCWEJ-WIHFQAQZSA-N
• XLogP: 10.87
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.09
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate?

The IUPAC name of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate (CID 161132341) is [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate?

The canonical SMILES for [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate is CC(=O)O[C@@H]1S[C@H](COC(=O)c2ccc3ccccc3c2)[C@@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1F.O=C(OC[C@H]1S[C@@H](O)[C@@H](F)[C@@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1.

What is the InChIKey of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate?

The InChIKey is UMIYCWVCVGCWEJ-WIHFQAQZSA-N. The full InChI is InChI=1S/C29H23FO6S.C27H21FO5S/c1-17(31)35-29-25(30)26(36-28(33)23-13-11-19-7-3-5-9-21(19)15-23)24(37-29)16-34-27(32)22-12-10-18-6-2-4-8-20(18)14-22;28-23-24(33-26(30)21-12-10-17-6-2-4-8-19(17)14-21)22(34-27(23)31)15-32-25(29)20-11-9-16-5-1-3-7-18(16)13-20/h2-15,24-26,29H,16H2,1H3;1-14,22-24,27,31H,15H2/t24-,25+,26-,29-;22-,23+,24-,27-/m11/s1.

What are the key properties of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate?

[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 995.09 g/mol, XLogP of 10.87, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 161132341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).