(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C19H20O5S — CID 126757694

IUPAC(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESOC1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14?,15?,16?,17-,18?,19-/m0/s1
InChIKeyBDNIQCYVYFGHSI-POQLSMTGSA-N
MW360.43 g/mol
LogP2.34
Rot. Bonds3

About (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 126757694) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID126757694
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESOC1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14?,15?,16?,17-,18?,19-/m0/s1
InChIKeyBDNIQCYVYFGHSI-POQLSMTGSA-N
XLogP2.34
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 126757694) is (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is OC1C(O)[C@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is BDNIQCYVYFGHSI-POQLSMTGSA-N. The full InChI is InChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14?,15?,16?,17-,18?,19-/m0/s1.
What are the key properties of (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 360.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 126757694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).