ethyl 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-4-carboxylate

C28H35NO8S — CID 10578479

IUPACethyl 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-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H35NO8S/c1-3-34-26(30)19-14-16-29(17-15-19)23-25(38(31,32)21-12-8-5-9-13-21)24-22(36-28(23)33-2)18-35-27(37-24)20-10-6-4-7-11-20/h4-13,19,22-25,27-28H,3,14-18H2,1-2H3/t22-,23-,24-,25-,27-,28+/m1/s1
InChIKeyDQRBFSMXYGNWEF-UZWNBTEPSA-N
MW545.65 g/mol
LogP2.96
Rot. Bonds7

About ethyl 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-4-carboxylate

ethyl 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-4-carboxylate (PubChem CID 10578479) has the molecular formula C28H35NO8S and a molecular weight of 545.65 g/mol. Its IUPAC name is ethyl 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 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-4-carboxylate
PubChem CID10578479
Molecular FormulaC28H35NO8S
Molecular Weight545.65 g/mol
Exact Mass545.21
IUPAC Nameethyl 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-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H35NO8S/c1-3-34-26(30)19-14-16-29(17-15-19)23-25(38(31,32)21-12-8-5-9-13-21)24-22(36-28(23)33-2)18-35-27(37-24)20-10-6-4-7-11-20/h4-13,19,22-25,27-28H,3,14-18H2,1-2H3/t22-,23-,24-,25-,27-,28+/m1/s1
InChIKeyDQRBFSMXYGNWEF-UZWNBTEPSA-N
XLogP2.96
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 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-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10909120
(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
[6-[(7-Azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 85311900
(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
2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
CID 71165834
2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
CID 71165847
[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 117835911
[3,4-Diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
CID 118686105
[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide
CID 158049778
[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide
CID 158049779
(6S,8R,8aS)-7-azido-6-[(3R,4S,6S)-2,5-dimethyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl]oxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;carbon dioxide
CID 158673245

Frequently Asked Questions

What is the IUPAC name of ethyl 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-4-carboxylate?
The IUPAC name of ethyl 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-4-carboxylate (CID 10578479) is ethyl 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-4-carboxylate.
What is the SMILES notation for ethyl 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-4-carboxylate?
The canonical SMILES for ethyl 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-4-carboxylate is CCOC(=O)C1CCN([C@H]2[C@@H](OC)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 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-4-carboxylate?
The InChIKey is DQRBFSMXYGNWEF-UZWNBTEPSA-N. The full InChI is InChI=1S/C28H35NO8S/c1-3-34-26(30)19-14-16-29(17-15-19)23-25(38(31,32)21-12-8-5-9-13-21)24-22(36-28(23)33-2)18-35-27(37-24)20-10-6-4-7-11-20/h4-13,19,22-25,27-28H,3,14-18H2,1-2H3/t22-,23-,24-,25-,27-,28+/m1/s1.
What are the key properties of ethyl 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-4-carboxylate?
ethyl 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-4-carboxylate has a molecular weight of 545.65 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-4-carboxylate is sourced from PubChem (CID 10578479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).