(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C33H32O6S — CID 138982332

IUPAC(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESO=S(c1ccccc1)[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H32O6S/c34-40(27-19-11-4-12-20-27)33-31(36-22-25-15-7-2-8-16-25)30(35-21-24-13-5-1-6-14-24)29-28(38-33)23-37-32(39-29)26-17-9-3-10-18-26/h1-20,28-33H,21-23H2/t28?,29-,30?,31?,32?,33-,40?/m1/s1
InChIKeyNYSCNIMRCHEJNM-QYVPBDRHSA-N
MW556.68 g/mol
LogP5.80
Rot. Bonds9

About (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 138982332) has the molecular formula C33H32O6S and a molecular weight of 556.68 g/mol. Its IUPAC name is (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID138982332
Molecular FormulaC33H32O6S
Molecular Weight556.68 g/mol
Exact Mass556.19
IUPAC Name(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESO=S(c1ccccc1)[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H32O6S/c34-40(27-19-11-4-12-20-27)33-31(36-22-25-15-7-2-8-16-25)30(35-21-24-13-5-1-6-14-24)29-28(38-33)23-37-32(39-29)26-17-9-3-10-18-26/h1-20,28-33H,21-23H2/t28?,29-,30?,31?,32?,33-,40?/m1/s1
InChIKeyNYSCNIMRCHEJNM-QYVPBDRHSA-N
XLogP5.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21054106
[(6S,8S,8aS)-6-(benzenesulfinyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 58758301
[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11767246
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745
[(2R,4aR,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 100954649
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
CID 102251540
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281

Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 138982332) is (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is O=S(c1ccccc1)[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is NYSCNIMRCHEJNM-QYVPBDRHSA-N. The full InChI is InChI=1S/C33H32O6S/c34-40(27-19-11-4-12-20-27)33-31(36-22-25-15-7-2-8-16-25)30(35-21-24-13-5-1-6-14-24)29-28(38-33)23-37-32(39-29)26-17-9-3-10-18-26/h1-20,28-33H,21-23H2/t28?,29-,30?,31?,32?,33-,40?/m1/s1.
What are the key properties of (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 556.68 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 138982332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).