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

C29H23FO6S — CID 155417516

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

[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 155417516) has the molecular formula C29H23FO6S and a molecular weight of 518.56 g/mol. Its IUPAC name is [(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
• PubChem CID: 155417516
• Molecular Formula: C29H23FO6S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.12
• IUPAC Name: [(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
• SMILES: CC(=O)O[C@@H]1S[C@H](COC(=O)c2ccc3ccccc3c2)C(OC(=O)c2ccc3ccccc3c2)[C@@H]1F
• InChI: InChI=1S/C29H23FO6S/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/h2-15,24-26,29H,16H2,1H3/t24-,25+,26?,29-/m1/s1
• InChIKey: SMNVMFYXILDVJS-RCPALMFLSA-N
• XLogP: 5.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate (CID 155417516) is [(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate.

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

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

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

The InChIKey is SMNVMFYXILDVJS-RCPALMFLSA-N. The full InChI is InChI=1S/C29H23FO6S/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/h2-15,24-26,29H,16H2,1H3/t24-,25+,26?,29-/m1/s1.

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

[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 155417516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).