(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane

C26H26O2S — CID 138983363

IUPAC(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@H]1CC2(c3ccccc3)OC(CSc3ccccc3)C(c3ccccc3)(C1)O2
InChIInChI=1S/C26H26O2S/c1-20-17-25(21-11-5-2-6-12-21)24(19-29-23-15-9-4-10-16-23)27-26(18-20,28-25)22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3/t20-,24?,25?,26?/m1/s1
InChIKeyAZJJLPYOGMZHSB-VCGPMTOLSA-N
MW402.56 g/mol
LogP6.37
Rot. Bonds5

About (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane

(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 138983363) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID138983363
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Name(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@H]1CC2(c3ccccc3)OC(CSc3ccccc3)C(c3ccccc3)(C1)O2
InChIInChI=1S/C26H26O2S/c1-20-17-25(21-11-5-2-6-12-21)24(19-29-23-15-9-4-10-16-23)27-26(18-20,28-25)22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3/t20-,24?,25?,26?/m1/s1
InChIKeyAZJJLPYOGMZHSB-VCGPMTOLSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15032888
p-Cresyl 2-O-benzyl-3,5-di-O-benzylidene-1-thio-/a/-D-arabinofuranoside
CID 16110771
(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
CID 46218358
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 101349118
(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 102408093
(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 134872952
(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 134872982
(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 134881489
[[(4R,5R)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916302
9-Tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928286
(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane
CID 134930830
(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(Z,1R)-1-phenylsulfanylnon-2-enyl]-1,3-dioxolane
CID 135019233

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane (CID 138983363) is (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane is C[C@H]1CC2(c3ccccc3)OC(CSc3ccccc3)C(c3ccccc3)(C1)O2.
What is the InChIKey of (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is AZJJLPYOGMZHSB-VCGPMTOLSA-N. The full InChI is InChI=1S/C26H26O2S/c1-20-17-25(21-11-5-2-6-12-21)24(19-29-23-15-9-4-10-16-23)27-26(18-20,28-25)22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3/t20-,24?,25?,26?/m1/s1.
What are the key properties of (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 402.56 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 138983363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).