(2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol

C25H31Cl2O13P2+ — CID 155091208

About (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol (PubChem CID 155091208) has the molecular formula C25H31Cl2O13P2+ and a molecular weight of 672.36 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 155091208
• Molecular Formula: C25H31Cl2O13P2+
• Molecular Weight: 672.36 g/mol
• Exact Mass: 671.06
• IUPAC Name: (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol
• SMILES: O=[P@@]1(O[C@H]2O[C@H]([C@H](O)CO[P+]3(O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@H](O)[C@H](O)[C@@H]2O)OCC[C@H](c2cccc(Cl)c2)O1
• InChI: InChI=1S/C25H31Cl2O13P2/c26-16-5-1-3-14(11-16)19-7-9-34-41(32,38-19)36-13-18(28)24-22(30)21(29)23(31)25(37-24)40-42(33)35-10-8-20(39-42)15-4-2-6-17(27)12-15/h1-6,11-12,18-25,28-32H,7-10,13H2/q+1/t18-,19+,20-,21+,22+,23+,24-,25-,41?,42-/m1/s1
• InChIKey: GQVHVKRKOVULHX-XXVJPYPOSA-N
• XLogP: 3.63
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.36
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol (CID 155091208) is (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol is O=[P@@]1(O[C@H]2O[C@H]([C@H](O)CO[P+]3(O)OCC[C@@H](c4cccc(Cl)c4)O3)[C@@H](O)[C@H](O)[C@@H]2O)OCC[C@H](c2cccc(Cl)c2)O1.

What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol?

The InChIKey is GQVHVKRKOVULHX-XXVJPYPOSA-N. The full InChI is InChI=1S/C25H31Cl2O13P2/c26-16-5-1-3-14(11-16)19-7-9-34-41(32,38-19)36-13-18(28)24-22(30)21(29)23(31)25(37-24)40-42(33)35-10-8-20(39-42)15-4-2-6-17(27)12-15/h1-6,11-12,18-25,28-32H,7-10,13H2/q+1/t18-,19+,20-,21+,22+,23+,24-,25-,41?,42-/m1/s1.

What are the key properties of (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol?

(2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol has a molecular weight of 672.36 g/mol, XLogP of 3.63, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-2-[(1R)-2-[[(4S)-4-(3-chlorophenyl)-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl]oxy]-1-hydroxyethyl]-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 155091208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).