(2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C22H22N2O3 — CID 143758933

IUPAC(2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4cnccn4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C22H22N2O3/c1-10-6-11(2)16(12(3)7-10)18-20(25)17-15-8-13(14-9-23-4-5-24-14)22(27-15)19(17)21(18)26/h4-7,9,13,15,17,19,22,26H,8H2,1-3H3/t13?,15?,17-,19+,22?/m0/s1
InChIKeyIOEFQEDGNVLDAS-LPVWOAHISA-N
MW362.43 g/mol
LogP3.44
Rot. Bonds2

About (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 143758933) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID143758933
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4cnccn4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C22H22N2O3/c1-10-6-11(2)16(12(3)7-10)18-20(25)17-15-8-13(14-9-23-4-5-24-14)22(27-15)19(17)21(18)26/h4-7,9,13,15,17,19,22,26H,8H2,1-3H3/t13?,15?,17-,19+,22?/m0/s1
InChIKeyIOEFQEDGNVLDAS-LPVWOAHISA-N
XLogP3.44
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 143758933) is (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)[C@@H]3C4OC(CC4c4cnccn4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is IOEFQEDGNVLDAS-LPVWOAHISA-N. The full InChI is InChI=1S/C22H22N2O3/c1-10-6-11(2)16(12(3)7-10)18-20(25)17-15-8-13(14-9-23-4-5-24-14)22(27-15)19(17)21(18)26/h4-7,9,13,15,17,19,22,26H,8H2,1-3H3/t13?,15?,17-,19+,22?/m0/s1.
What are the key properties of (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 362.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-5-hydroxy-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 143758933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).