[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate

C19H17Cl2O9P — CID 86586585

IUPAC[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@H](OP(=O)(O)O)C[C@@]1(O)C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2O9P/c20-13-5-1-11(2-6-13)17(22)19(24)9-16(30-31(25,26)27)29-15(19)10-28-18(23)12-3-7-14(21)8-4-12/h1-8,15-16,24H,9-10H2,(H2,25,26,27)/t15-,16-,19+/m1/s1
InChIKeyCZGGSYSVFGVGCX-MDZRGWNJSA-N
MW491.22 g/mol
LogP2.99
Rot. Bonds7

About [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 86586585) has the molecular formula C19H17Cl2O9P and a molecular weight of 491.22 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID86586585
Molecular FormulaC19H17Cl2O9P
Molecular Weight491.22 g/mol
Exact Mass490.00
IUPAC Name[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@H](OP(=O)(O)O)C[C@@]1(O)C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2O9P/c20-13-5-1-11(2-6-13)17(22)19(24)9-16(30-31(25,26)27)29-15(19)10-28-18(23)12-3-7-14(21)8-4-12/h1-8,15-16,24H,9-10H2,(H2,25,26,27)/t15-,16-,19+/m1/s1
InChIKeyCZGGSYSVFGVGCX-MDZRGWNJSA-N
XLogP2.99
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.22
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11317840
[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate
CID 124891043
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661
[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337963
[2-(4-chlorophenyl)-2-oxoethyl]phosphonic acid
CID 70418776
[(2R,3S,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 134895025
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 101441942
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 170356830

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 86586585) is [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@H]1O[C@H](OP(=O)(O)O)C[C@@]1(O)C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is CZGGSYSVFGVGCX-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H17Cl2O9P/c20-13-5-1-11(2-6-13)17(22)19(24)9-16(30-31(25,26)27)29-15(19)10-28-18(23)12-3-7-14(21)8-4-12/h1-8,15-16,24H,9-10H2,(H2,25,26,27)/t15-,16-,19+/m1/s1.
What are the key properties of [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 491.22 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 86586585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).