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

C26H24N2O3 — CID 123446372

IUPAC(1S,2R,6S,7R,8S)-8-quinoxalin-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]4c4cnc5ccccc5n4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C26H24N2O3/c1-12-8-13(2)20(14(3)9-12)22-24(29)21-19-10-15(26(31-19)23(21)25(22)30)18-11-27-16-6-4-5-7-17(16)28-18/h4-9,11,15,19,21-23,26H,10H2,1-3H3/t15-,19-,21-,22?,23+,26+/m0/s1
InChIKeyFPIUCJBONCZKKC-BAOASHEQSA-N
MW412.49 g/mol
LogP3.98
Rot. Bonds2

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

(1S,2R,6S,7R,8S)-8-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123446372) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-quinoxalin-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-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123446372
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(1S,2R,6S,7R,8S)-8-quinoxalin-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]4c4cnc5ccccc5n4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C26H24N2O3/c1-12-8-13(2)20(14(3)9-12)22-24(29)21-19-10-15(26(31-19)23(21)25(22)30)18-11-27-16-6-4-5-7-17(16)28-18/h4-9,11,15,19,21-23,26H,10H2,1-3H3/t15-,19-,21-,22?,23+,26+/m0/s1
InChIKeyFPIUCJBONCZKKC-BAOASHEQSA-N
XLogP3.98
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-quinoxalin-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-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123446372) is (1S,2R,6S,7R,8S)-8-quinoxalin-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-quinoxalin-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-quinoxalin-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]4c4cnc5ccccc5n4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FPIUCJBONCZKKC-BAOASHEQSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-12-8-13(2)20(14(3)9-12)22-24(29)21-19-10-15(26(31-19)23(21)25(22)30)18-11-27-16-6-4-5-7-17(16)28-18/h4-9,11,15,19,21-23,26H,10H2,1-3H3/t15-,19-,21-,22?,23+,26+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 412.49 g/mol, XLogP of 3.98, 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-quinoxalin-2-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123446372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).