(1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C22H22N2O3 — CID 123776077

IUPAC(1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4cnccn4)[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/h4-7,9,13,15,17-19,22H,8H2,1-3H3/t13-,15-,17-,18?,19+,22+/m0/s1
InChIKeyGRJZYJKZRSBQKC-ZDEWDFPVSA-N
MW362.43 g/mol
LogP2.82
Rot. Bonds2

About (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123776077) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123776077
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4cnccn4)[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/h4-7,9,13,15,17-19,22H,8H2,1-3H3/t13-,15-,17-,18?,19+,22+/m0/s1
InChIKeyGRJZYJKZRSBQKC-ZDEWDFPVSA-N
XLogP2.82
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123776077) is (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4cnccn4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GRJZYJKZRSBQKC-ZDEWDFPVSA-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/h4-7,9,13,15,17-19,22H,8H2,1-3H3/t13-,15-,17-,18?,19+,22+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 362.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-8-pyrazin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123776077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).