bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid

C29H41N2O12PS — CID 11490840

IUPACbis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid
SMILESCC(=O)OC[C@H]1O[C@@H](SCP(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cccc(C)n1.Cc1cccc(C)n1
InChIInChI=1S/C15H23O12PS.2C7H9N/c1-7(16)23-5-11-12(24-8(2)17)13(25-9(3)18)14(26-10(4)19)15(27-11)29-6-28(20,21)22;2*1-6-4-3-5-7(2)8-6/h11-15H,5-6H2,1-4H3,(H2,20,21,22);2*3-5H,1-2H3/t11-,12-,13+,14-,15+;;/m1../s1
InChIKeyCMJWJGWSASXHTG-FAPGYOJYSA-N
MW672.69 g/mol
LogP3.33
Rot. Bonds8

About bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid

bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid (PubChem CID 11490840) has the molecular formula C29H41N2O12PS and a molecular weight of 672.69 g/mol. Its IUPAC name is bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid.

Molecular Properties

Compound Namebis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid
PubChem CID11490840
Molecular FormulaC29H41N2O12PS
Molecular Weight672.69 g/mol
Exact Mass672.21
IUPAC Namebis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid
SMILESCC(=O)OC[C@H]1O[C@@H](SCP(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cccc(C)n1.Cc1cccc(C)n1
InChIInChI=1S/C15H23O12PS.2C7H9N/c1-7(16)23-5-11-12(24-8(2)17)13(25-9(3)18)14(26-10(4)19)15(27-11)29-6-28(20,21)22;2*1-6-4-3-5-7(2)8-6/h11-15H,5-6H2,1-4H3,(H2,20,21,22);2*3-5H,1-2H3/t11-,12-,13+,14-,15+;;/m1../s1
InChIKeyCMJWJGWSASXHTG-FAPGYOJYSA-N
XLogP3.33
TPSA197.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
CID 101009940
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid?
The IUPAC name of bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid (CID 11490840) is bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid.
What is the SMILES notation for bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid?
The canonical SMILES for bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid is CC(=O)OC[C@H]1O[C@@H](SCP(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cccc(C)n1.Cc1cccc(C)n1.
What is the InChIKey of bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid?
The InChIKey is CMJWJGWSASXHTG-FAPGYOJYSA-N. The full InChI is InChI=1S/C15H23O12PS.2C7H9N/c1-7(16)23-5-11-12(24-8(2)17)13(25-9(3)18)14(26-10(4)19)15(27-11)29-6-28(20,21)22;2*1-6-4-3-5-7(2)8-6/h11-15H,5-6H2,1-4H3,(H2,20,21,22);2*3-5H,1-2H3/t11-,12-,13+,14-,15+;;/m1../s1.
What are the key properties of bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid?
bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid has a molecular weight of 672.69 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylpyridine);[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 11490840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).