(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane

C26H28O4S — CID 134872952

IUPAC(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H](CS(=O)c2ccccc2)[C@@H](COC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H28O4S/c1-26(2)29-23(24(30-26)19-31(27)22-16-10-5-11-17-22)18-28-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,23-25H,18-19H2,1-2H3/t23-,24+,31?/m1/s1
InChIKeyBKUXNFHEGVIQTD-GUAVRYBCSA-N
MW436.57 g/mol
LogP5.12
Rot. Bonds8

About (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 134872952) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID134872952
Molecular FormulaC26H28O4S
Molecular Weight436.57 g/mol
Exact Mass436.17
IUPAC Name(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H](CS(=O)c2ccccc2)[C@@H](COC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H28O4S/c1-26(2)29-23(24(30-26)19-31(27)22-16-10-5-11-17-22)18-28-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,23-25H,18-19H2,1-2H3/t23-,24+,31?/m1/s1
InChIKeyBKUXNFHEGVIQTD-GUAVRYBCSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46871913
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46890905
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
CID 134932226
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
(2,2-Diphenyl-1,3-dioxolan-4-yl)methyl-dimethylsulfanium perchlorate
CID 76315656

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane (CID 134872952) is (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@@H](CS(=O)c2ccccc2)[C@@H](COC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is BKUXNFHEGVIQTD-GUAVRYBCSA-N. The full InChI is InChI=1S/C26H28O4S/c1-26(2)29-23(24(30-26)19-31(27)22-16-10-5-11-17-22)18-28-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,23-25H,18-19H2,1-2H3/t23-,24+,31?/m1/s1.
What are the key properties of (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 436.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(benzenesulfinylmethyl)-5-(benzhydryloxymethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 134872952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).