3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile

C25H25N3O3 — CID 71032731

IUPAC3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)c(C2=C(O)[C@]3(C)[C@@H]4O[C@@H](C[C@H]4c4nccnc4C#N)[C@]3(C)C2=O)c(C)c1
InChIInChI=1S/C25H25N3O3/c1-12-8-13(2)18(14(3)9-12)19-21(29)24(4)17-10-15(20-16(11-26)27-6-7-28-20)23(31-17)25(24,5)22(19)30/h6-9,15,17,23,30H,10H2,1-5H3/t15-,17-,23+,24+,25+/m0/s1
InChIKeyIBPJFULJKXGAAO-MISHHJHSSA-N
MW415.49 g/mol
LogP4.09
Rot. Bonds2

About 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile

3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile (PubChem CID 71032731) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile
PubChem CID71032731
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)c(C2=C(O)[C@]3(C)[C@@H]4O[C@@H](C[C@H]4c4nccnc4C#N)[C@]3(C)C2=O)c(C)c1
InChIInChI=1S/C25H25N3O3/c1-12-8-13(2)18(14(3)9-12)19-21(29)24(4)17-10-15(20-16(11-26)27-6-7-28-20)23(31-17)25(24,5)22(19)30/h6-9,15,17,23,30H,10H2,1-5H3/t15-,17-,23+,24+,25+/m0/s1
InChIKeyIBPJFULJKXGAAO-MISHHJHSSA-N
XLogP4.09
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile (CID 71032731) is 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile is Cc1cc(C)c(C2=C(O)[C@]3(C)[C@@H]4O[C@@H](C[C@H]4c4nccnc4C#N)[C@]3(C)C2=O)c(C)c1.
What is the InChIKey of 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile?
The InChIKey is IBPJFULJKXGAAO-MISHHJHSSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-12-8-13(2)18(14(3)9-12)19-21(29)24(4)17-10-15(20-16(11-26)27-6-7-28-20)23(31-17)25(24,5)22(19)30/h6-9,15,17,23,30H,10H2,1-5H3/t15-,17-,23+,24+,25+/m0/s1.
What are the key properties of 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile?
3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile has a molecular weight of 415.49 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,6S,7R,8S)-5-hydroxy-2,6-dimethyl-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 71032731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).