(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C26H26O5S — CID 14332351

IUPAC(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1
InChIInChI=1S/C26H26O5S/c27-22-24(28-16-18-10-4-1-5-11-18)23-21(30-26(22)32-20-14-8-3-9-15-20)17-29-25(31-23)19-12-6-2-7-13-19/h1-15,21-27H,16-17H2/t21-,22-,23+,24-,25?,26+/m1/s1
InChIKeyUHIVFVSDWCGRGZ-RSCKOEPTSA-N
MW450.56 g/mol
LogP4.56
Rot. Bonds6

About (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 14332351) has the molecular formula C26H26O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID14332351
Molecular FormulaC26H26O5S
Molecular Weight450.56 g/mol
Exact Mass450.15
IUPAC Name(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1
InChIInChI=1S/C26H26O5S/c27-22-24(28-16-18-10-4-1-5-11-18)23-21(30-26(22)32-20-14-8-3-9-15-20)17-29-25(31-23)19-12-6-2-7-13-19/h1-15,21-27H,16-17H2/t21-,22-,23+,24-,25?,26+/m1/s1
InChIKeyUHIVFVSDWCGRGZ-RSCKOEPTSA-N
XLogP4.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 14332351) is (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is O[C@@H]1[C@@H](OCc2ccccc2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is UHIVFVSDWCGRGZ-RSCKOEPTSA-N. The full InChI is InChI=1S/C26H26O5S/c27-22-24(28-16-18-10-4-1-5-11-18)23-21(30-26(22)32-20-14-8-3-9-15-20)17-29-25(31-23)19-12-6-2-7-13-19/h1-15,21-27H,16-17H2/t21-,22-,23+,24-,25?,26+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 450.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 14332351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).