(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium

C28H40ClO13P19+2 — CID 167600384

IUPAC(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium
SMILESCCOc1ccc(C(OP)c2cc([C@]3(O)O[C@H](COP)[C@@H](C)[C@H](OP=P#P)[C@H]3OP(P)PP)ccc2Cl)cc1.O=C1O[C@H](COP)[C@@H](O[P+]#P)[C@H](OP=P#P)[C@H]1OP(#P)[P+]#P
InChIInChI=1S/C22H32ClO7P9.C6H8O6P10/c1-3-25-15-7-4-13(5-8-15)20(28-32)16-10-14(6-9-17(16)23)22(24)21(30-39(35)38-34)19(29-36-37-33)12(2)18(27-22)11-26-31;7-6-5(12-22(17)21-16)4(11-19-20-15)3(10-18-14)2(9-6)1-8-13/h4-10,12,18-21,24,38H,3,11,31-32,34-35H2,1-2H3;2-5H,1,13H2/q;+2/t12-,18-,19+,20?,21-,22+,39?;2-,3-,4+,5-/m11/s1
InChIKeyDBZATROSKNDIAP-FNQDYQSLSA-N
MW1208.57 g/mol
LogP16.03
Rot. Bonds19

About (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium

(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium (PubChem CID 167600384) has the molecular formula C28H40ClO13P19+2 and a molecular weight of 1208.57 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium
PubChem CID167600384
Molecular FormulaC28H40ClO13P19+2
Molecular Weight1208.57 g/mol
Exact Mass1207.72
IUPAC Name(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium
SMILESCCOc1ccc(C(OP)c2cc([C@]3(O)O[C@H](COP)[C@@H](C)[C@H](OP=P#P)[C@H]3OP(P)PP)ccc2Cl)cc1.O=C1O[C@H](COP)[C@@H](O[P+]#P)[C@H](OP=P#P)[C@H]1OP(#P)[P+]#P
InChIInChI=1S/C22H32ClO7P9.C6H8O6P10/c1-3-25-15-7-4-13(5-8-15)20(28-32)16-10-14(6-9-17(16)23)22(24)21(30-39(35)38-34)19(29-36-37-33)12(2)18(27-22)11-26-31;7-6-5(12-22(17)21-16)4(11-19-20-15)3(10-18-14)2(9-6)1-8-13/h4-10,12,18-21,24,38H,3,11,31-32,34-35H2,1-2H3;2-5H,1,13H2/q;+2/t12-,18-,19+,20?,21-,22+,39?;2-,3-,4+,5-/m11/s1
InChIKeyDBZATROSKNDIAP-FNQDYQSLSA-N
XLogP16.03
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.57
LogP ≤ 516.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium?
The IUPAC name of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium (CID 167600384) is (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium.
What is the SMILES notation for (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium?
The canonical SMILES for (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium is CCOc1ccc(C(OP)c2cc([C@]3(O)O[C@H](COP)[C@@H](C)[C@H](OP=P#P)[C@H]3OP(P)PP)ccc2Cl)cc1.O=C1O[C@H](COP)[C@@H](O[P+]#P)[C@H](OP=P#P)[C@H]1OP(#P)[P+]#P.
What is the InChIKey of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium?
The InChIKey is DBZATROSKNDIAP-FNQDYQSLSA-N. The full InChI is InChI=1S/C22H32ClO7P9.C6H8O6P10/c1-3-25-15-7-4-13(5-8-15)20(28-32)16-10-14(6-9-17(16)23)22(24)21(30-39(35)38-34)19(29-36-37-33)12(2)18(27-22)11-26-31;7-6-5(12-22(17)21-16)4(11-19-20-15)3(10-18-14)2(9-6)1-8-13/h4-10,12,18-21,24,38H,3,11,31-32,34-35H2,1-2H3;2-5H,1,13H2/q;+2/t12-,18-,19+,20?,21-,22+,39?;2-,3-,4+,5-/m11/s1.
What are the key properties of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium?
(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium has a molecular weight of 1208.57 g/mol, XLogP of 16.03, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-phosphanyloxymethyl]phenyl]-3-[diphosphanyl(phosphanyl)phosphanyl]oxy-5-methyl-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-6-(phosphanyloxymethyl)oxan-2-ol;[[(3R,4S,5R,6R)-2-oxo-4-(phosphanylidyne-λ5-phosphanylidene)phosphanyloxy-5-phosphanylidynephosphaniumyloxy-6-(phosphanyloxymethyl)oxan-3-yl]oxy-phosphanylidyne-λ5-phosphanyl]-phosphanylidynephosphanium is sourced from PubChem (CID 167600384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).