1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine

C25H31NO6S — CID 44632448

IUPAC1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCC1
InChIInChI=1S/C25H31NO6S/c1-17-10-12-19(13-11-17)33(27,28)23-21(26-14-6-7-15-26)25(29-2)31-20-16-30-24(32-22(20)23)18-8-4-3-5-9-18/h3-5,8-13,20-25H,6-7,14-16H2,1-2H3/t20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyMFIOWMRVOSBSPV-CRNSPECLSA-N
MW473.59 g/mol
LogP3.09
Rot. Bonds5

About 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine

1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine (PubChem CID 44632448) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
PubChem CID44632448
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCC1
InChIInChI=1S/C25H31NO6S/c1-17-10-12-19(13-11-17)33(27,28)23-21(26-14-6-7-15-26)25(29-2)31-20-16-30-24(32-22(20)23)18-8-4-3-5-9-18/h3-5,8-13,20-25H,6-7,14-16H2,1-2H3/t20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyMFIOWMRVOSBSPV-CRNSPECLSA-N
XLogP3.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine with MolForge

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Related Compounds

(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 10600096
(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 11798243
pyrrolidino(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 24894582
pyrrolidino(-2d)[Tos(-3d)][Trt(-6)]b-Glc1Me
CID 44632450
cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
(1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14lambda6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide
CID 139200073
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl a\-D-glucopyranoside
CID 168307734
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl b\-D-glucopyranoside
CID 168307735
(7-Azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
CID 4692362
(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 101067777
(4aR,7R,8aS)-7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 176310419
tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 10554579

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine?
The IUPAC name of 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine (CID 44632448) is 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine.
What is the SMILES notation for 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine?
The canonical SMILES for 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCC1.
What is the InChIKey of 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine?
The InChIKey is MFIOWMRVOSBSPV-CRNSPECLSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-17-10-12-19(13-11-17)33(27,28)23-21(26-14-6-7-15-26)25(29-2)31-20-16-30-24(32-22(20)23)18-8-4-3-5-9-18/h3-5,8-13,20-25H,6-7,14-16H2,1-2H3/t20-,21-,22-,23-,24-,25+/m1/s1.
What are the key properties of 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine?
1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine has a molecular weight of 473.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine is sourced from PubChem (CID 44632448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).