(4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C19H23NO3 — CID 134573191

IUPAC(4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCc1cccc(CCO[C@]23C4=C[C@@H](C)CC2CC[C@H]3OC4=O)n1
InChIInChI=1S/C19H23NO3/c1-12-10-14-6-7-17-19(14,16(11-12)18(21)23-17)22-9-8-15-5-3-4-13(2)20-15/h3-5,11-12,14,17H,6-10H2,1-2H3/t12-,14?,17+,19-/m0/s1
InChIKeyUNENMMRXNYPUFO-YBROKBLGSA-N
MW313.40 g/mol
LogP2.99
Rot. Bonds4

About (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 134573191) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID134573191
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCc1cccc(CCO[C@]23C4=C[C@@H](C)CC2CC[C@H]3OC4=O)n1
InChIInChI=1S/C19H23NO3/c1-12-10-14-6-7-17-19(14,16(11-12)18(21)23-17)22-9-8-15-5-3-4-13(2)20-15/h3-5,11-12,14,17H,6-10H2,1-2H3/t12-,14?,17+,19-/m0/s1
InChIKeyUNENMMRXNYPUFO-YBROKBLGSA-N
XLogP2.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 134573191) is (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is Cc1cccc(CCO[C@]23C4=C[C@@H](C)CC2CC[C@H]3OC4=O)n1.
What is the InChIKey of (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is UNENMMRXNYPUFO-YBROKBLGSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-10-14-6-7-17-19(14,16(11-12)18(21)23-17)22-9-8-15-5-3-4-13(2)20-15/h3-5,11-12,14,17H,6-10H2,1-2H3/t12-,14?,17+,19-/m0/s1.
What are the key properties of (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 313.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S,11S)-9-methyl-11-[2-(6-methyl-2-pyridinyl)ethoxy]-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 134573191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).