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

C26H28O3S — CID 134872982

IUPAC(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](CSc2ccccc2)[C@@H](COC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H28O3S/c1-26(2)28-23(24(29-26)19-30-22-16-10-5-11-17-22)18-27-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,23-25H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyHYQISYLSKWEACM-RPWUZVMVSA-N
MW420.57 g/mol
LogP6.11
Rot. Bonds8

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

(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 134872982) has the molecular formula C26H28O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID134872982
Molecular FormulaC26H28O3S
Molecular Weight420.57 g/mol
Exact Mass420.18
IUPAC Name(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](CSc2ccccc2)[C@@H](COC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H28O3S/c1-26(2)28-23(24(29-26)19-30-22-16-10-5-11-17-22)18-27-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,23-25H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyHYQISYLSKWEACM-RPWUZVMVSA-N
XLogP6.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(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
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
2,2-Dimethyl-4-(trityloxymethyl)-1,3-dioxolane
CID 220167
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
benzyl 3,5-di-O-benzyl-2-deoxy-1,4-dithio-d-erythro-pentofuranoside
CID 11026498
(+/-)-1-S-hexadecyl-2-O-methyl-3-O-tritylthioglycerol
CID 14522774
[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 15677367

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane (CID 134872982) is (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane is CC1(C)O[C@@H](CSc2ccccc2)[C@@H](COC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is HYQISYLSKWEACM-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H28O3S/c1-26(2)28-23(24(29-26)19-30-22-16-10-5-11-17-22)18-27-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,23-25H,18-19H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane?
(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane has a molecular weight of 420.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 134872982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).