1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate

C27H38N2O9 — CID 5461381

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@H](CC(=O)N(C)C)[C@H](O)[C@H](O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H38N2O9/c1-28(2)22(31)13-18-24(32)20(30)14-21-27(18,38-23-11-7-8-12-36-23)15-19(25(33)35-3)29(21)26(34)37-16-17-9-5-4-6-10-17/h4-6,9-10,18-21,23-24,30,32H,7-8,11-16H2,1-3H3/t18-,19+,20-,21-,23?,24+,27-/m1/s1
InChIKeyWRVNDSUDLKTVFG-DDAVYCLVSA-N
MW534.61 g/mol
LogP1.44
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate (PubChem CID 5461381) has the molecular formula C27H38N2O9 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
PubChem CID5461381
Molecular FormulaC27H38N2O9
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@H](CC(=O)N(C)C)[C@H](O)[C@H](O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H38N2O9/c1-28(2)22(31)13-18-24(32)20(30)14-21-27(18,38-23-11-7-8-12-36-23)15-19(25(33)35-3)29(21)26(34)37-16-17-9-5-4-6-10-17/h4-6,9-10,18-21,23-24,30,32H,7-8,11-16H2,1-3H3/t18-,19+,20-,21-,23?,24+,27-/m1/s1
InChIKeyWRVNDSUDLKTVFG-DDAVYCLVSA-N
XLogP1.44
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate with MolForge

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Related Compounds

6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
CID 5461383
1-O-benzyl 2-O-methyl (2S,3aR)-7,7-dimethyl-3a-(oxan-2-yloxy)-6-oxo-3,7a-dihydro-2H-indole-1,2-dicarboxylate
CID 5461378
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate (CID 5461381) is 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@H](CC(=O)N(C)C)[C@H](O)[C@H](O)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is WRVNDSUDLKTVFG-DDAVYCLVSA-N. The full InChI is InChI=1S/C27H38N2O9/c1-28(2)22(31)13-18-24(32)20(30)14-21-27(18,38-23-11-7-8-12-36-23)15-19(25(33)35-3)29(21)26(34)37-16-17-9-5-4-6-10-17/h4-6,9-10,18-21,23-24,30,32H,7-8,11-16H2,1-3H3/t18-,19+,20-,21-,23?,24+,27-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 534.61 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 5461381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).