2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C16H22O5S — CID 58178474

IUPAC2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCC(C)SC1OC2COC(c3ccccc3)OC2C(O)C1O
InChIInChI=1S/C16H22O5S/c1-9(2)22-16-13(18)12(17)14-11(20-16)8-19-15(21-14)10-6-4-3-5-7-10/h3-7,9,11-18H,8H2,1-2H3
InChIKeyICWCKSVAUMZVNZ-UHFFFAOYSA-N
MW326.41 g/mol
LogP1.69
Rot. Bonds3

About 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 58178474) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID58178474
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCC(C)SC1OC2COC(c3ccccc3)OC2C(O)C1O
InChIInChI=1S/C16H22O5S/c1-9(2)22-16-13(18)12(17)14-11(20-16)8-19-15(21-14)10-6-4-3-5-7-10/h3-7,9,11-18H,8H2,1-2H3
InChIKeyICWCKSVAUMZVNZ-UHFFFAOYSA-N
XLogP1.69
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 58178474) is 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CC(C)SC1OC2COC(c3ccccc3)OC2C(O)C1O.
What is the InChIKey of 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is ICWCKSVAUMZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-9(2)22-16-13(18)12(17)14-11(20-16)8-19-15(21-14)10-6-4-3-5-7-10/h3-7,9,11-18H,8H2,1-2H3.
What are the key properties of 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 326.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 58178474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).