4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate

C27H31NO6 — CID 102220761

IUPAC4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCCO[C@@H]1C[C@H](C(=O)OCc2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccc(C)cc23)O1
InChIInChI=1S/C27H31NO6/c1-6-31-22-15-20(25(29)32-16-18-10-8-7-9-11-18)23-19-14-17(2)12-13-21(19)28(24(23)33-22)26(30)34-27(3,4)5/h7-14,20,22H,6,15-16H2,1-5H3/t20-,22-/m0/s1
InChIKeyJAZKVBFDWTZULO-UNMCSNQZSA-N
MW465.55 g/mol
LogP5.71
Rot. Bonds5

About 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate

4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate (PubChem CID 102220761) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
PubChem CID102220761
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCCO[C@@H]1C[C@H](C(=O)OCc2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccc(C)cc23)O1
InChIInChI=1S/C27H31NO6/c1-6-31-22-15-20(25(29)32-16-18-10-8-7-9-11-18)23-19-14-17(2)12-13-21(19)28(24(23)33-22)26(30)34-27(3,4)5/h7-14,20,22H,6,15-16H2,1-5H3/t20-,22-/m0/s1
InChIKeyJAZKVBFDWTZULO-UNMCSNQZSA-N
XLogP5.71
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
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CID 163224854
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
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2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
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2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
The IUPAC name of 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate (CID 102220761) is 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
The canonical SMILES for 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate is CCO[C@@H]1C[C@H](C(=O)OCc2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccc(C)cc23)O1.
What is the InChIKey of 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
The InChIKey is JAZKVBFDWTZULO-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H31NO6/c1-6-31-22-15-20(25(29)32-16-18-10-8-7-9-11-18)23-19-14-17(2)12-13-21(19)28(24(23)33-22)26(30)34-27(3,4)5/h7-14,20,22H,6,15-16H2,1-5H3/t20-,22-/m0/s1.
What are the key properties of 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate is sourced from PubChem (CID 102220761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).