2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C22H31NO5 — CID 69196585

IUPAC2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCC(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C22H31NO5/c1-4-15(2)28-21(24)20-13-17-7-5-6-8-19(17)23(20)22(25)27-14-16-9-11-18(26-3)12-10-16/h9-12,15,17,19-20H,4-8,13-14H2,1-3H3
InChIKeyDUAAJDHBVKQCDF-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.31
Rot. Bonds6

About 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 69196585) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID69196585
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCCC(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C22H31NO5/c1-4-15(2)28-21(24)20-13-17-7-5-6-8-19(17)23(20)22(25)27-14-16-9-11-18(26-3)12-10-16/h9-12,15,17,19-20H,4-8,13-14H2,1-3H3
InChIKeyDUAAJDHBVKQCDF-UHFFFAOYSA-N
XLogP4.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 69196585) is 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CCC(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is DUAAJDHBVKQCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-4-15(2)28-21(24)20-13-17-7-5-6-8-19(17)23(20)22(25)27-14-16-9-11-18(26-3)12-10-16/h9-12,15,17,19-20H,4-8,13-14H2,1-3H3.
What are the key properties of 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butan-2-yl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 69196585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).