methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid

C19H25O10PS — CID 102156788

IUPACmethyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](COP(C)(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25O10PS/c1-11(20)26-16-15(10-25-30(4,23)24)29-19(31-14-8-6-5-7-9-14)18(28-13(3)22)17(16)27-12(2)21/h5-9,15-19H,10H2,1-4H3,(H,23,24)/t15-,16+,17+,18-,19-/m1/s1
InChIKeyZPLCGEXHKKDFAL-ICBNADEASA-N
MW476.44 g/mol
LogP2.13
Rot. Bonds8

About methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid

methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid (PubChem CID 102156788) has the molecular formula C19H25O10PS and a molecular weight of 476.44 g/mol. Its IUPAC name is methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid
PubChem CID102156788
Molecular FormulaC19H25O10PS
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC Namemethyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](COP(C)(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25O10PS/c1-11(20)26-16-15(10-25-30(4,23)24)29-19(31-14-8-6-5-7-9-14)18(28-13(3)22)17(16)27-12(2)21/h5-9,15-19H,10H2,1-4H3,(H,23,24)/t15-,16+,17+,18-,19-/m1/s1
InChIKeyZPLCGEXHKKDFAL-ICBNADEASA-N
XLogP2.13
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid with MolForge

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 158068567
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 164980807
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105

Frequently Asked Questions

What is the IUPAC name of methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid?
The IUPAC name of methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid (CID 102156788) is methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Sc2ccccc2)O[C@H](COP(C)(=O)O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid?
The InChIKey is ZPLCGEXHKKDFAL-ICBNADEASA-N. The full InChI is InChI=1S/C19H25O10PS/c1-11(20)26-16-15(10-25-30(4,23)24)29-19(31-14-8-6-5-7-9-14)18(28-13(3)22)17(16)27-12(2)21/h5-9,15-19H,10H2,1-4H3,(H,23,24)/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid?
methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid has a molecular weight of 476.44 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 102156788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).