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

C27H28O5S — CID 21054106

IUPAC6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC1C(OCc2ccccc2)C2OC(c3ccccc3)OCC2OC1S(=O)c1ccccc1
InChIInChI=1S/C27H28O5S/c1-19-24(29-17-20-11-5-2-6-12-20)25-23(18-30-26(32-25)21-13-7-3-8-14-21)31-27(19)33(28)22-15-9-4-10-16-22/h2-16,19,23-27H,17-18H2,1H3
InChIKeyDZCJMRLAPJNVQS-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.85
Rot. Bonds6

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

6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 21054106) has the molecular formula C27H28O5S and a molecular weight of 464.58 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID21054106
Molecular FormulaC27H28O5S
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Name6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC1C(OCc2ccccc2)C2OC(c3ccccc3)OCC2OC1S(=O)c1ccccc1
InChIInChI=1S/C27H28O5S/c1-19-24(29-17-20-11-5-2-6-12-20)25-23(18-30-26(32-25)21-13-7-3-8-14-21)31-27(19)33(28)22-15-9-4-10-16-22/h2-16,19,23-27H,17-18H2,1H3
InChIKeyDZCJMRLAPJNVQS-UHFFFAOYSA-N
XLogP4.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
[(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
(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,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
(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
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
(6S,8R,8aS)-7,8-dimethyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70822984
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 21054106) is 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CC1C(OCc2ccccc2)C2OC(c3ccccc3)OCC2OC1S(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is DZCJMRLAPJNVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5S/c1-19-24(29-17-20-11-5-2-6-12-20)25-23(18-30-26(32-25)21-13-7-3-8-14-21)31-27(19)33(28)22-15-9-4-10-16-22/h2-16,19,23-27H,17-18H2,1H3.
What are the key properties of 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 464.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 21054106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).