1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine

C24H31NO5S — CID 24894582

IUPAC1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1N1CCCC1
InChIInChI=1S/C24H31NO5S/c1-18-10-12-20(13-11-18)31(26,27)23-21(17-29-16-19-8-4-3-5-9-19)30-24(28-2)22(23)25-14-6-7-15-25/h3-5,8-13,21-24H,6-7,14-17H2,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyYYHQYYBATVZTGX-UEQSERJNSA-N
MW445.58 g/mol
LogP3.19
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine

1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine (PubChem CID 24894582) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine
PubChem CID24894582
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1N1CCCC1
InChIInChI=1S/C24H31NO5S/c1-18-10-12-20(13-11-18)31(26,27)23-21(17-29-16-19-8-4-3-5-9-19)30-24(28-2)22(23)25-14-6-7-15-25/h3-5,8-13,21-24H,6-7,14-17H2,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyYYHQYYBATVZTGX-UEQSERJNSA-N
XLogP3.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
4-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]morpholine
CID 10600640
1-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10647607
1-[(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10718754
1-[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10742591
4-[(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]morpholine
CID 10743181
1-[(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]piperidine
CID 10766870
(2R)-1-(benzenesulfonyl)-N-benzyl-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxypropan-2-amine
CID 10962270
(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane
CID 11316346
tert-butyl (1S,2S,6R,7S)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 11385841
1-[1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11526401
(2S,3R,4S,5R)-N-benzyl-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-amine
CID 11533126

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine?
The IUPAC name of 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine (CID 24894582) is 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine?
The canonical SMILES for 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1N1CCCC1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine?
The InChIKey is YYHQYYBATVZTGX-UEQSERJNSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18-10-12-20(13-11-18)31(26,27)23-21(17-29-16-19-8-4-3-5-9-19)30-24(28-2)22(23)25-14-6-7-15-25/h3-5,8-13,21-24H,6-7,14-17H2,1-2H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine?
1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine has a molecular weight of 445.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pyrrolidine is sourced from PubChem (CID 24894582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).