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

C25H27NO6S — CID 11385841

IUPACtert-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
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H]4OC(c5ccccc5)O[C@@H]4[C@@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H27NO6S/c1-15-10-12-17(13-11-15)33(28,29)19-14-18-21-22(20(19)26(18)24(27)32-25(2,3)4)31-23(30-21)16-8-6-5-7-9-16/h5-14,18,20-23H,1-4H3/t18-,20+,21-,22+,23?/m0/s1
InChIKeyLTRMDYOCMUMSGK-LVEKEYPTSA-N
MW469.56 g/mol
LogP4.14
Rot. Bonds3

About 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

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 (PubChem CID 11385841) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11385841
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Nametert-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
SMILESCc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H]4OC(c5ccccc5)O[C@@H]4[C@@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H27NO6S/c1-15-10-12-17(13-11-15)33(28,29)19-14-18-21-22(20(19)26(18)24(27)32-25(2,3)4)31-23(30-21)16-8-6-5-7-9-16/h5-14,18,20-23H,1-4H3/t18-,20+,21-,22+,23?/m0/s1
InChIKeyLTRMDYOCMUMSGK-LVEKEYPTSA-N
XLogP4.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

pyrrolidino(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 24894582
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CID 134847758
tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10550110
tert-butyl (2R,3R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 10554579
benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1lambda4,5lambda4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate
CID 10575415
tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10600314
tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10645854
tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 10650215
tert-butyl (2R,5S)-3-(benzenesulfonyl)-2-(oxan-2-yloxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 11006096
tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 11220777
tert-butyl (1R,2S,6R,7S)-8-(benzenesulfonyl)-4-phenyl-9-tributylstannyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 11251223
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)C2=C[C@H]3[C@@H]4OC(c5ccccc5)O[C@@H]4[C@@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is LTRMDYOCMUMSGK-LVEKEYPTSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-15-10-12-17(13-11-15)33(28,29)19-14-18-21-22(20(19)26(18)24(27)32-25(2,3)4)31-23(30-21)16-8-6-5-7-9-16/h5-14,18,20-23H,1-4H3/t18-,20+,21-,22+,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.56 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11385841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).