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

C16H22O5S — CID 102277949

IUPAC(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCC(C)S[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O
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/t11-,12-,13-,14+,15?,16+/m1/s1
InChIKeyICWCKSVAUMZVNZ-BFTFSUECSA-N
MW326.41 g/mol
LogP1.69
Rot. Bonds3

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

(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 102277949) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-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 Name(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID102277949
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCC(C)S[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O
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/t11-,12-,13-,14+,15?,16+/m1/s1
InChIKeyICWCKSVAUMZVNZ-BFTFSUECSA-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

Analyze (4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10063090
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol
CID 91070475
[(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 11296212
(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58919175
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 58060754
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-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 (4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 102277949) is (4aR,6S,7R,8R,8aR)-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 (4aR,6S,7R,8R,8aR)-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 (4aR,6S,7R,8R,8aR)-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)S[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-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-BFTFSUECSA-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/t11-,12-,13-,14+,15?,16+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aR)-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 (4aR,6S,7R,8R,8aR)-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 102277949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).