9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate

C21H29NO5S — CID 134952942

IUPAC9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCCS[C@@]1(C)C[C@@H](C(=O)OC)C2c3ccccc3N(C(=O)OC(C)(C)C)C2O1
InChIInChI=1S/C21H29NO5S/c1-7-28-21(5)12-14(18(23)25-6)16-13-10-8-9-11-15(13)22(17(16)26-21)19(24)27-20(2,3)4/h8-11,14,16-17H,7,12H2,1-6H3/t14-,16?,17?,21+/m1/s1
InChIKeyYBUIXOKQHPQICA-QOHMJTHQSA-N
MW407.53 g/mol
LogP4.53
Rot. Bonds3

About 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate

9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate (PubChem CID 134952942) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
PubChem CID134952942
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCCS[C@@]1(C)C[C@@H](C(=O)OC)C2c3ccccc3N(C(=O)OC(C)(C)C)C2O1
InChIInChI=1S/C21H29NO5S/c1-7-28-21(5)12-14(18(23)25-6)16-13-10-8-9-11-15(13)22(17(16)26-21)19(24)27-20(2,3)4/h8-11,14,16-17H,7,12H2,1-6H3/t14-,16?,17?,21+/m1/s1
InChIKeyYBUIXOKQHPQICA-QOHMJTHQSA-N
XLogP4.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate with MolForge

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Related Compounds

9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
CID 134952941
Tert-butyl 3-[3-ethoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-7-(methylsulfanylmethyl)-2,3-dihydroindole-1-carboxylate
CID 68253759
methyl (1-tert-butoxycarbonyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 53882566
ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 57384192
2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate
CID 71469721
ethyl (2'S,3R,4'R)-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580722
Tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102088653
9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
CID 134952938
1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
CID 134961891
methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate
CID 135063148
methyl (2S*,3R*)-3-(2-ethoxy-2-oxoethyl)-2-(o-tolyl)indoline-1-carboxylate
CID 139203330
1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate
CID 102584651

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate (CID 134952942) is 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate is CCS[C@@]1(C)C[C@@H](C(=O)OC)C2c3ccccc3N(C(=O)OC(C)(C)C)C2O1.
What is the InChIKey of 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The InChIKey is YBUIXOKQHPQICA-QOHMJTHQSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-7-28-21(5)12-14(18(23)25-6)16-13-10-8-9-11-15(13)22(17(16)26-21)19(24)27-20(2,3)4/h8-11,14,16-17H,7,12H2,1-6H3/t14-,16?,17?,21+/m1/s1.
What are the key properties of 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate has a molecular weight of 407.53 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate is sourced from PubChem (CID 134952942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).