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

C22H26O5S — CID 11774016

IUPAC(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H26O5S/c1-2-28-22-18(23)20(24-13-15-9-5-3-6-10-15)19-17(26-22)14-25-21(27-19)16-11-7-4-8-12-16/h3-12,17-23H,2,13-14H2,1H3/t17-,18-,19+,20-,21+,22+/m1/s1
InChIKeySYBHNKGJBUSZOA-BTOHRNCKSA-N
MW402.51 g/mol
LogP3.52
Rot. Bonds6

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

(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 11774016) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID11774016
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H26O5S/c1-2-28-22-18(23)20(24-13-15-9-5-3-6-10-15)19-17(26-22)14-25-21(27-19)16-11-7-4-8-12-16/h3-12,17-23H,2,13-14H2,1H3/t17-,18-,19+,20-,21+,22+/m1/s1
InChIKeySYBHNKGJBUSZOA-BTOHRNCKSA-N
XLogP3.52
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-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 (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 11774016) is (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is SYBHNKGJBUSZOA-BTOHRNCKSA-N. The full InChI is InChI=1S/C22H26O5S/c1-2-28-22-18(23)20(24-13-15-9-5-3-6-10-15)19-17(26-22)14-25-21(27-19)16-11-7-4-8-12-16/h3-12,17-23H,2,13-14H2,1H3/t17-,18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 402.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 11774016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).