(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol

C22H26O5S — CID 134844364

IUPAC(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O5S/c1-2-9-20-19(16-28(24,25)18-12-7-4-8-13-18)22(23)21(27-20)15-26-14-17-10-5-3-6-11-17/h2-8,10-13,19-23H,1,9,14-16H2/t19-,20-,21+,22+/m0/s1
InChIKeyLQEDAQDKDWZFBE-FNAHDJPLSA-N
MW402.51 g/mol
LogP3.00
Rot. Bonds9

About (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol

(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol (PubChem CID 134844364) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
PubChem CID134844364
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O5S/c1-2-9-20-19(16-28(24,25)18-12-7-4-8-13-18)22(23)21(27-20)15-26-14-17-10-5-3-6-11-17/h2-8,10-13,19-23H,1,9,14-16H2/t19-,20-,21+,22+/m0/s1
InChIKeyLQEDAQDKDWZFBE-FNAHDJPLSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride
CID 127041225
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
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
[(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
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
CID 135060993
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol (CID 134844364) is (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol is C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol?
The InChIKey is LQEDAQDKDWZFBE-FNAHDJPLSA-N. The full InChI is InChI=1S/C22H26O5S/c1-2-9-20-19(16-28(24,25)18-12-7-4-8-13-18)22(23)21(27-20)15-26-14-17-10-5-3-6-11-17/h2-8,10-13,19-23H,1,9,14-16H2/t19-,20-,21+,22+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol?
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol has a molecular weight of 402.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 134844364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).