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

C26H26O5S — CID 164668715

IUPAC(6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESOC1C(OCc2ccccc2)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C26H26O5S/c27-22-23-21(17-29-25(31-23)19-12-6-2-7-13-19)30-26(32-20-14-8-3-9-15-20)24(22)28-16-18-10-4-1-5-11-18/h1-15,21-27H,16-17H2/t21?,22?,23-,24?,25?,26+/m1/s1
InChIKeyKTCPAWJLRDXRRC-RRZWLGRWSA-N
MW450.56 g/mol
LogP4.56
Rot. Bonds6

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

(6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 164668715) has the molecular formula C26H26O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID164668715
Molecular FormulaC26H26O5S
Molecular Weight450.56 g/mol
Exact Mass450.15
IUPAC Name(6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESOC1C(OCc2ccccc2)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C26H26O5S/c27-22-23-21(17-29-25(31-23)19-12-6-2-7-13-19)30-26(32-20-14-8-3-9-15-20)24(22)28-16-18-10-4-1-5-11-18/h1-15,21-27H,16-17H2/t21?,22?,23-,24?,25?,26+/m1/s1
InChIKeyKTCPAWJLRDXRRC-RRZWLGRWSA-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

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 164668715) is (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is OC1C(OCc2ccccc2)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is KTCPAWJLRDXRRC-RRZWLGRWSA-N. The full InChI is InChI=1S/C26H26O5S/c27-22-23-21(17-29-25(31-23)19-12-6-2-7-13-19)30-26(32-20-14-8-3-9-15-20)24(22)28-16-18-10-4-1-5-11-18/h1-15,21-27H,16-17H2/t21?,22?,23-,24?,25?,26+/m1/s1.
What are the key properties of (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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 (6S,8aS)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 164668715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).