(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane

C28H30O2S — CID 138983364

IUPAC(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@@H]1[C@@H](C)C2(c3ccccc3)OC(c3ccccc3)(O[C@@H]2CSc2ccccc2)[C@H]1C
InChIInChI=1S/C28H30O2S/c1-20-21(2)27(23-13-7-4-8-14-23)26(19-31-25-17-11-6-12-18-25)29-28(30-27,22(20)3)24-15-9-5-10-16-24/h4-18,20-22,26H,19H2,1-3H3/t20-,21-,22+,26-,27?,28?/m1/s1
InChIKeyHGTRHKPGEFYFHV-CZJSPVSNSA-N
MW430.61 g/mol
LogP6.86
Rot. Bonds5

About (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane

(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 138983364) has the molecular formula C28H30O2S and a molecular weight of 430.61 g/mol. Its IUPAC name is (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID138983364
Molecular FormulaC28H30O2S
Molecular Weight430.61 g/mol
Exact Mass430.20
IUPAC Name(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@@H]1[C@@H](C)C2(c3ccccc3)OC(c3ccccc3)(O[C@@H]2CSc2ccccc2)[C@H]1C
InChIInChI=1S/C28H30O2S/c1-20-21(2)27(23-13-7-4-8-14-23)26(19-31-25-17-11-6-12-18-25)29-28(30-27,22(20)3)24-15-9-5-10-16-24/h4-18,20-22,26H,19H2,1-3H3/t20-,21-,22+,26-,27?,28?/m1/s1
InChIKeyHGTRHKPGEFYFHV-CZJSPVSNSA-N
XLogP6.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane with MolForge

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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 (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane (CID 138983364) is (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane is C[C@@H]1[C@@H](C)C2(c3ccccc3)OC(c3ccccc3)(O[C@@H]2CSc2ccccc2)[C@H]1C.
What is the InChIKey of (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is HGTRHKPGEFYFHV-CZJSPVSNSA-N. The full InChI is InChI=1S/C28H30O2S/c1-20-21(2)27(23-13-7-4-8-14-23)26(19-31-25-17-11-6-12-18-25)29-28(30-27,22(20)3)24-15-9-5-10-16-24/h4-18,20-22,26H,19H2,1-3H3/t20-,21-,22+,26-,27?,28?/m1/s1.
What are the key properties of (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane?
(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 430.61 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 138983364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).