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

C26H24O6S — CID 134864439

IUPAC[(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESO=C(OC1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21)c1ccccc1
InChIInChI=1S/C26H24O6S/c27-21-23(31-24(28)17-10-4-1-5-11-17)22-20(30-26(21)33-19-14-8-3-9-15-19)16-29-25(32-22)18-12-6-2-7-13-18/h1-15,20-23,25-27H,16H2/t20?,21?,22-,23?,25?,26+/m1/s1
InChIKeyGVVABPBINXKKBE-HUBRPSIJSA-N
MW464.54 g/mol
LogP4.20
Rot. Bonds5

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

[(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 134864439) has the molecular formula C26H24O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID134864439
Molecular FormulaC26H24O6S
Molecular Weight464.54 g/mol
Exact Mass464.13
IUPAC Name[(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESO=C(OC1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21)c1ccccc1
InChIInChI=1S/C26H24O6S/c27-21-23(31-24(28)17-10-4-1-5-11-17)22-20(30-26(21)33-19-14-8-3-9-15-19)16-29-25(32-22)18-12-6-2-7-13-18/h1-15,20-23,25-27H,16H2/t20?,21?,22-,23?,25?,26+/m1/s1
InChIKeyGVVABPBINXKKBE-HUBRPSIJSA-N
XLogP4.20
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 134864439) is [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is O=C(OC1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21)c1ccccc1.
What is the InChIKey of [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is GVVABPBINXKKBE-HUBRPSIJSA-N. The full InChI is InChI=1S/C26H24O6S/c27-21-23(31-24(28)17-10-4-1-5-11-17)22-20(30-26(21)33-19-14-8-3-9-15-19)16-29-25(32-22)18-12-6-2-7-13-18/h1-15,20-23,25-27H,16H2/t20?,21?,22-,23?,25?,26+/m1/s1.
What are the key properties of [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 464.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 134864439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).