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

C23H23NO3 — CID 123560109

IUPAC(1S,2R,6S,7R,8S)-8-pyridin-3-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]4c4cccnc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H23NO3/c1-11-7-12(2)17(13(3)8-11)19-21(25)18-16-9-15(14-5-4-6-24-10-14)23(27-16)20(18)22(19)26/h4-8,10,15-16,18-20,23H,9H2,1-3H3/t15-,16-,18-,19?,20+,23+/m0/s1
InChIKeyUFWDPQOAPSSYHS-TXAGCAIPSA-N
MW361.44 g/mol
LogP3.43
Rot. Bonds2

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

(1S,2R,6S,7R,8S)-8-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123560109) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-pyridin-3-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-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123560109
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1S,2R,6S,7R,8S)-8-pyridin-3-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]4c4cccnc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C23H23NO3/c1-11-7-12(2)17(13(3)8-11)19-21(25)18-16-9-15(14-5-4-6-24-10-14)23(27-16)20(18)22(19)26/h4-8,10,15-16,18-20,23H,9H2,1-3H3/t15-,16-,18-,19?,20+,23+/m0/s1
InChIKeyUFWDPQOAPSSYHS-TXAGCAIPSA-N
XLogP3.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S)-8-pyridin-3-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-pyridin-3-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-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123560109) is (1S,2R,6S,7R,8S)-8-pyridin-3-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-pyridin-3-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-pyridin-3-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]4c4cccnc4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UFWDPQOAPSSYHS-TXAGCAIPSA-N. The full InChI is InChI=1S/C23H23NO3/c1-11-7-12(2)17(13(3)8-11)19-21(25)18-16-9-15(14-5-4-6-24-10-14)23(27-16)20(18)22(19)26/h4-8,10,15-16,18-20,23H,9H2,1-3H3/t15-,16-,18-,19?,20+,23+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 361.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-8-pyridin-3-yl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123560109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).