[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C22H24O7S — CID 153374758

IUPAC[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCOc1ccc(C2OC[C@H]3O[C@@H](Sc4ccccc4)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)cc1
InChIInChI=1S/C22H24O7S/c1-13(23)27-20-18(24)19-17(28-22(20)30-16-6-4-3-5-7-16)12-26-21(29-19)14-8-10-15(25-2)11-9-14/h3-11,17-22,24H,12H2,1-2H3/t17-,18-,19+,20-,21?,22+/m1/s1
InChIKeyPMMYFRCMRIYXPH-PRYCNDIFSA-N
MW432.49 g/mol
LogP2.92
Rot. Bonds5

About [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 153374758) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID153374758
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCOc1ccc(C2OC[C@H]3O[C@@H](Sc4ccccc4)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)cc1
InChIInChI=1S/C22H24O7S/c1-13(23)27-20-18(24)19-17(28-22(20)30-16-6-4-3-5-7-16)12-26-21(29-19)14-8-10-15(25-2)11-9-14/h3-11,17-22,24H,12H2,1-2H3/t17-,18-,19+,20-,21?,22+/m1/s1
InChIKeyPMMYFRCMRIYXPH-PRYCNDIFSA-N
XLogP2.92
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605
[(4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 101342251
[(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
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11924200
[(4aR,6S,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 102438610
(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,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609
(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 126608497

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 153374758) is [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is COc1ccc(C2OC[C@H]3O[C@@H](Sc4ccccc4)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)cc1.
What is the InChIKey of [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is PMMYFRCMRIYXPH-PRYCNDIFSA-N. The full InChI is InChI=1S/C22H24O7S/c1-13(23)27-20-18(24)19-17(28-22(20)30-16-6-4-3-5-7-16)12-26-21(29-19)14-8-10-15(25-2)11-9-14/h3-11,17-22,24H,12H2,1-2H3/t17-,18-,19+,20-,21?,22+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 432.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 153374758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).