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

C19H17Cl2O9P — CID 11317840

IUPAC[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@@H](OP(=O)(O)O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2O9P/c20-13-5-1-11(2-6-13)18(22)27-10-16-15(9-17(28-16)30-31(24,25)26)29-19(23)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2,(H2,24,25,26)/t15-,16+,17-/m0/s1
InChIKeyKZPIWIBVBURNIV-BBWFWOEESA-N
MW491.22 g/mol
LogP3.60
Rot. Bonds7

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

[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 11317840) has the molecular formula C19H17Cl2O9P and a molecular weight of 491.22 g/mol. Its IUPAC name is [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID11317840
Molecular FormulaC19H17Cl2O9P
Molecular Weight491.22 g/mol
Exact Mass490.00
IUPAC Name[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1O[C@@H](OP(=O)(O)O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2O9P/c20-13-5-1-11(2-6-13)18(22)27-10-16-15(9-17(28-16)30-31(24,25)26)29-19(23)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2,(H2,24,25,26)/t15-,16+,17-/m0/s1
InChIKeyKZPIWIBVBURNIV-BBWFWOEESA-N
XLogP3.60
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.22
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5R)-3-(4-chlorobenzoyl)-3-hydroxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 86586585
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 11317840) is [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@H]1O[C@@H](OP(=O)(O)O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is KZPIWIBVBURNIV-BBWFWOEESA-N. The full InChI is InChI=1S/C19H17Cl2O9P/c20-13-5-1-11(2-6-13)18(22)27-10-16-15(9-17(28-16)30-31(24,25)26)29-19(23)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2,(H2,24,25,26)/t15-,16+,17-/m0/s1.
What are the key properties of [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 491.22 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 11317840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).