(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

C23H28O5S — CID 134844704

IUPAC(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESC=C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H28O5S/c1-4-19(17-29(24,25)20-13-9-6-10-14-20)22-21(27-23(2,3)28-22)16-26-15-18-11-7-5-8-12-18/h4-14,19,21-22H,1,15-17H2,2-3H3/t19-,21-,22-/m1/s1
InChIKeyIZFFEVBOXKJLHK-CEMLEFRQSA-N
MW416.54 g/mol
LogP4.00
Rot. Bonds9

About (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 134844704) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID134844704
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESC=C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H28O5S/c1-4-19(17-29(24,25)20-13-9-6-10-14-20)22-21(27-23(2,3)28-22)16-26-15-18-11-7-5-8-12-18/h4-14,19,21-22H,1,15-17H2,2-3H3/t19-,21-,22-/m1/s1
InChIKeyIZFFEVBOXKJLHK-CEMLEFRQSA-N
XLogP4.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46871914
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-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 134844704) is (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is C=C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1.
What is the InChIKey of (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is IZFFEVBOXKJLHK-CEMLEFRQSA-N. The full InChI is InChI=1S/C23H28O5S/c1-4-19(17-29(24,25)20-13-9-6-10-14-20)22-21(27-23(2,3)28-22)16-26-15-18-11-7-5-8-12-18/h4-14,19,21-22H,1,15-17H2,2-3H3/t19-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 416.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 134844704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).