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

C25H30Cl2O13P2 — CID 155091148

IUPAC(2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol
SMILESO=[P@]1(OCC(O)[C@H]2O[C@@H](O[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
InChIInChI=1S/C25H30Cl2O13P2/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/h1-6,11-12,18-25,28-31H,7-10,13H2/t18?,19-,20+,21-,22-,23-,24+,25-,41+,42+/m0/s1
InChIKeyGUOBKUGZDMYKKR-NPDKLERQSA-N
MW671.36 g/mol
LogP4.07
Rot. Bonds8

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

(2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol (PubChem CID 155091148) has the molecular formula C25H30Cl2O13P2 and a molecular weight of 671.36 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol
PubChem CID155091148
Molecular FormulaC25H30Cl2O13P2
Molecular Weight671.36 g/mol
Exact Mass670.05
IUPAC Name(2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol
SMILESO=[P@]1(OCC(O)[C@H]2O[C@@H](O[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
InChIInChI=1S/C25H30Cl2O13P2/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/h1-6,11-12,18-25,28-31H,7-10,13H2/t18?,19-,20+,21-,22-,23-,24+,25-,41+,42+/m0/s1
InChIKeyGUOBKUGZDMYKKR-NPDKLERQSA-N
XLogP4.07
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.36
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol (CID 155091148) is (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol is O=[P@]1(OCC(O)[C@H]2O[C@@H](O[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 (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol?
The InChIKey is GUOBKUGZDMYKKR-NPDKLERQSA-N. The full InChI is InChI=1S/C25H30Cl2O13P2/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/h1-6,11-12,18-25,28-31H,7-10,13H2/t18?,19-,20+,21-,22-,23-,24+,25-,41+,42+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol has a molecular weight of 671.36 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-6-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-1-hydroxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 155091148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).