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

C23H21N3O3 — CID 90221942

IUPAC3-[(1S,2R,6S,7R,8S)-5-hydroxy-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@@H]3[C@@H]4O[C@@H](C[C@H]4c4nccnc4C#N)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H21N3O3/c1-10-6-11(2)16(12(3)7-10)18-21(27)17-15-8-13(23(29-15)19(17)22(18)28)20-14(9-24)25-4-5-26-20/h4-7,13,15,17,19,23,28H,8H2,1-3H3/t13-,15-,17-,19+,23+/m0/s1
InChIKeyNXSCRMVSGJPVCN-CHCWHRGSSA-N
MW387.44 g/mol
LogP3.31
Rot. Bonds2

About 3-[(1S,2R,6S,7R,8S)-5-hydroxy-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-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile (PubChem CID 90221942) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(1S,2R,6S,7R,8S)-5-hydroxy-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-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile
PubChem CID90221942
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[(1S,2R,6S,7R,8S)-5-hydroxy-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@@H]3[C@@H]4O[C@@H](C[C@H]4c4nccnc4C#N)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H21N3O3/c1-10-6-11(2)16(12(3)7-10)18-21(27)17-15-8-13(23(29-15)19(17)22(18)28)20-14(9-24)25-4-5-26-20/h4-7,13,15,17,19,23,28H,8H2,1-3H3/t13-,15-,17-,19+,23+/m0/s1
InChIKeyNXSCRMVSGJPVCN-CHCWHRGSSA-N
XLogP3.31
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,2R,6S,7R,8S)-5-hydroxy-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-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-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-8-yl]pyrazine-2-carbonitrile (CID 90221942) is 3-[(1S,2R,6S,7R,8S)-5-hydroxy-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-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-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@@H]3[C@@H]4O[C@@H](C[C@H]4c4nccnc4C#N)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of 3-[(1S,2R,6S,7R,8S)-5-hydroxy-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 NXSCRMVSGJPVCN-CHCWHRGSSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-10-6-11(2)16(12(3)7-10)18-21(27)17-15-8-13(23(29-15)19(17)22(18)28)20-14(9-24)25-4-5-26-20/h4-7,13,15,17,19,23,28H,8H2,1-3H3/t13-,15-,17-,19+,23+/m0/s1.
What are the key properties of 3-[(1S,2R,6S,7R,8S)-5-hydroxy-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-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 387.44 g/mol, XLogP of 3.31, 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-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 90221942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).