(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride

C18H29ClO8S — CID 127041225

About (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride (PubChem CID 127041225) has the molecular formula C18H29ClO8S and a molecular weight of 440.94 g/mol. Its IUPAC name is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride.

Molecular Properties

• Compound Name: (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride
• PubChem CID: 127041225
• Molecular Formula: C18H29ClO8S
• Molecular Weight: 440.94 g/mol
• Exact Mass: 440.13
• IUPAC Name: (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride
• SMILES: OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)CO.[Cl-]
• InChI: InChI=1S/C18H29O8S.ClH/c19-6-12(21)17(25)18(26-8-11-4-2-1-3-5-11)14(23)10-27-9-13(22)16(24)15(27)7-20;/h1-5,12-25H,6-10H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,27?;/m0./s1
• InChIKey: ZYPIFMBKOPSORV-DVMJIFFGSA-M
• XLogP: -5.63
• TPSA: 150.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.94
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride?

The IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride (CID 127041225) is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride.

What is the SMILES notation for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride?

The canonical SMILES for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)CO.[Cl-].

What is the InChIKey of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride?

The InChIKey is ZYPIFMBKOPSORV-DVMJIFFGSA-M. The full InChI is InChI=1S/C18H29O8S.ClH/c19-6-12(21)17(25)18(26-8-11-4-2-1-3-5-11)14(23)10-27-9-13(22)16(24)15(27)7-20;/h1-5,12-25H,6-10H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,27?;/m0./s1.

What are the key properties of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride?

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride has a molecular weight of 440.94 g/mol, XLogP of -5.63, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride is sourced from PubChem (CID 127041225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).