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

C24H26N2O3 — CID 123505115

IUPAC(1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-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]4c4nc(C)cnc4C)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H26N2O3/c1-10-6-11(2)17(12(3)7-10)19-22(27)18-16-8-15(24(29-16)20(18)23(19)28)21-14(5)25-9-13(4)26-21/h6-7,9,15-16,18-20,24H,8H2,1-5H3/t15-,16-,18-,19?,20+,24+/m0/s1
InChIKeyBOHLVUDSQHESBS-WRDMFGEQSA-N
MW390.48 g/mol
LogP3.44
Rot. Bonds2

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

(1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123505115) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-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-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123505115
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-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]4c4nc(C)cnc4C)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H26N2O3/c1-10-6-11(2)17(12(3)7-10)19-22(27)18-16-8-15(24(29-16)20(18)23(19)28)21-14(5)25-9-13(4)26-21/h6-7,9,15-16,18-20,24H,8H2,1-5H3/t15-,16-,18-,19?,20+,24+/m0/s1
InChIKeyBOHLVUDSQHESBS-WRDMFGEQSA-N
XLogP3.44
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.44
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-(3,6-dimethylpyrazin-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-(3,6-dimethylpyrazin-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-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123505115) is (1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-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-(3,6-dimethylpyrazin-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-(3,6-dimethylpyrazin-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]4c4nc(C)cnc4C)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BOHLVUDSQHESBS-WRDMFGEQSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-10-6-11(2)17(12(3)7-10)19-22(27)18-16-8-15(24(29-16)20(18)23(19)28)21-14(5)25-9-13(4)26-21/h6-7,9,15-16,18-20,24H,8H2,1-5H3/t15-,16-,18-,19?,20+,24+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 390.48 g/mol, XLogP of 3.44, 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-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123505115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).