1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol

C22H28O6S — CID 134982026

IUPAC1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol
SMILESCO[C@H]1CC(C(O)CS(=O)(=O)c2ccc(C)cc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C22H28O6S/c1-16-8-10-18(11-9-16)29(24,25)15-19(23)20-12-21(26-2)22(28-20)14-27-13-17-6-4-3-5-7-17/h3-11,19-23H,12-15H2,1-2H3/t19?,20?,21-,22+/m0/s1
InChIKeyRSSPOWWOYGSRBN-QZNJRLLKSA-N
MW420.53 g/mol
LogP2.52
Rot. Bonds9

About 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol

1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol (PubChem CID 134982026) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol.

Molecular Properties

Compound Name1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol
PubChem CID134982026
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol
SMILESCO[C@H]1CC(C(O)CS(=O)(=O)c2ccc(C)cc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C22H28O6S/c1-16-8-10-18(11-9-16)29(24,25)15-19(23)20-12-21(26-2)22(28-20)14-27-13-17-6-4-3-5-7-17/h3-11,19-23H,12-15H2,1-2H3/t19?,20?,21-,22+/m0/s1
InChIKeyRSSPOWWOYGSRBN-QZNJRLLKSA-N
XLogP2.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
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
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol?
The IUPAC name of 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol (CID 134982026) is 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol.
What is the SMILES notation for 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol?
The canonical SMILES for 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol is CO[C@H]1CC(C(O)CS(=O)(=O)c2ccc(C)cc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol?
The InChIKey is RSSPOWWOYGSRBN-QZNJRLLKSA-N. The full InChI is InChI=1S/C22H28O6S/c1-16-8-10-18(11-9-16)29(24,25)15-19(23)20-12-21(26-2)22(28-20)14-27-13-17-6-4-3-5-7-17/h3-11,19-23H,12-15H2,1-2H3/t19?,20?,21-,22+/m0/s1.
What are the key properties of 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol?
1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol has a molecular weight of 420.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol is sourced from PubChem (CID 134982026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).