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

C25H31NO7 — CID 5461378

IUPAC1-O-benzyl 2-O-methyl (2S,3aR)-7,7-dimethyl-3a-(oxan-2-yloxy)-6-oxo-3,7a-dihydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)C=CC(=O)C(C)(C)C2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-24(2)19(27)12-13-25(33-20-11-7-8-14-31-20)15-18(21(28)30-3)26(22(24)25)23(29)32-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,18,20,22H,7-8,11,14-16H2,1-3H3/t18-,20?,22?,25-/m0/s1
InChIKeyVNMHWGPZQJNJPT-WWQSLPNVSA-N
MW457.52 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 5461378) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR)-7,7-dimethyl-3a-(oxan-2-yloxy)-6-oxo-3,7a-dihydro-2H-indole-1,2-dicarboxylate
PubChem CID5461378
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR)-7,7-dimethyl-3a-(oxan-2-yloxy)-6-oxo-3,7a-dihydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)C=CC(=O)C(C)(C)C2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-24(2)19(27)12-13-25(33-20-11-7-8-14-31-20)15-18(21(28)30-3)26(22(24)25)23(29)32-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,18,20,22H,7-8,11,14-16H2,1-3H3/t18-,20?,22?,25-/m0/s1
InChIKeyVNMHWGPZQJNJPT-WWQSLPNVSA-N
XLogP3.39
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
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 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)C=CC(=O)C(C)(C)C2N1C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VNMHWGPZQJNJPT-WWQSLPNVSA-N. The full InChI is InChI=1S/C25H31NO7/c1-24(2)19(27)12-13-25(33-20-11-7-8-14-31-20)15-18(21(28)30-3)26(22(24)25)23(29)32-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,18,20,22H,7-8,11,14-16H2,1-3H3/t18-,20?,22?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5461378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).