(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

C21H24O5S — CID 134844703

IUPAC(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@H](/C=C/S(=O)(=O)c2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C21H24O5S/c1-21(2)25-19(13-14-27(22,23)18-11-7-4-8-12-18)20(26-21)16-24-15-17-9-5-3-6-10-17/h3-14,19-20H,15-16H2,1-2H3/b14-13+/t19-,20-/m1/s1
InChIKeyNLUXHVZRBZJWCA-CUVMAEJSSA-N
MW388.49 g/mol
LogP3.71
Rot. Bonds7

About (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 134844703) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID134844703
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@H](/C=C/S(=O)(=O)c2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C21H24O5S/c1-21(2)25-19(13-14-27(22,23)18-11-7-4-8-12-18)20(26-21)16-24-15-17-9-5-3-6-10-17/h3-14,19-20H,15-16H2,1-2H3/b14-13+/t19-,20-/m1/s1
InChIKeyNLUXHVZRBZJWCA-CUVMAEJSSA-N
XLogP3.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane with MolForge

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Related Compounds

3-[3-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205801
(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46871914
3-[4-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206354
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(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
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46890957
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 134844703) is (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is CC1(C)O[C@H](/C=C/S(=O)(=O)c2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is NLUXHVZRBZJWCA-CUVMAEJSSA-N. The full InChI is InChI=1S/C21H24O5S/c1-21(2)25-19(13-14-27(22,23)18-11-7-4-8-12-18)20(26-21)16-24-15-17-9-5-3-6-10-17/h3-14,19-20H,15-16H2,1-2H3/b14-13+/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 388.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 134844703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).