6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C15H22O5P2S — CID 58429856

IUPAC6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCc1ccc(SC2OC3COC(P(C)P)OC3C(O)C2O)cc1
InChIInChI=1S/C15H22O5P2S/c1-8-3-5-9(6-4-8)23-14-12(17)11(16)13-10(19-14)7-18-15(20-13)22(2)21/h3-6,10-17H,7,21H2,1-2H3
InChIKeyWTSQLVYXBZXXER-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.13
Rot. Bonds3

About 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 58429856) has the molecular formula C15H22O5P2S and a molecular weight of 376.35 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID58429856
Molecular FormulaC15H22O5P2S
Molecular Weight376.35 g/mol
Exact Mass376.07
IUPAC Name6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCc1ccc(SC2OC3COC(P(C)P)OC3C(O)C2O)cc1
InChIInChI=1S/C15H22O5P2S/c1-8-3-5-9(6-4-8)23-14-12(17)11(16)13-10(19-14)7-18-15(20-13)22(2)21/h3-6,10-17H,7,21H2,1-2H3
InChIKeyWTSQLVYXBZXXER-UHFFFAOYSA-N
XLogP2.13
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aR,6S,7R,8R,8aS)-6-(4-methylphenyl)sulfanyl-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102479637
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174212231
(1R,2S,4R,5S,6S)-2-methyl-4-(4-methylphenyl)sulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 25270676
[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 177468118
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101232752
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 155562617
(2S,3S,4S,5S,6R)-2-[hydroxy(iodo)methyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 176755857
(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 70671187
(6R,8R,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 130187925
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498507

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 58429856) is 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is Cc1ccc(SC2OC3COC(P(C)P)OC3C(O)C2O)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is WTSQLVYXBZXXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5P2S/c1-8-3-5-9(6-4-8)23-14-12(17)11(16)13-10(19-14)7-18-15(20-13)22(2)21/h3-6,10-17H,7,21H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 376.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-2-[methyl(phosphanyl)phosphanyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 58429856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).