(4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C19H23NO4 — CID 134573201

IUPAC(4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCO[C@]1(C)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23OCCc1cccnc1
InChIInChI=1S/C19H23NO4/c1-18(22-2)10-14-5-6-16-19(14,15(11-18)17(21)24-16)23-9-7-13-4-3-8-20-12-13/h3-4,8,11-12,14,16H,5-7,9-10H2,1-2H3/t14?,16-,18+,19+/m1/s1
InChIKeyGWWXAMAKLAPRBF-BPCZDRIXSA-N
MW329.40 g/mol
LogP2.45
Rot. Bonds5

About (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 134573201) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID134573201
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESCO[C@]1(C)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23OCCc1cccnc1
InChIInChI=1S/C19H23NO4/c1-18(22-2)10-14-5-6-16-19(14,15(11-18)17(21)24-16)23-9-7-13-4-3-8-20-12-13/h3-4,8,11-12,14,16H,5-7,9-10H2,1-2H3/t14?,16-,18+,19+/m1/s1
InChIKeyGWWXAMAKLAPRBF-BPCZDRIXSA-N
XLogP2.45
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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3-(oxan-4-ylmethyl)pyridine;hydrochloride
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trimethyl(pyridin-3-ylmethoxy)silane
CID 11063032
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CID 44784866

Frequently Asked Questions

What is the IUPAC name of (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 134573201) is (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is CO[C@]1(C)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23OCCc1cccnc1.
What is the InChIKey of (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is GWWXAMAKLAPRBF-BPCZDRIXSA-N. The full InChI is InChI=1S/C19H23NO4/c1-18(22-2)10-14-5-6-16-19(14,15(11-18)17(21)24-16)23-9-7-13-4-3-8-20-12-13/h3-4,8,11-12,14,16H,5-7,9-10H2,1-2H3/t14?,16-,18+,19+/m1/s1.
What are the key properties of (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 329.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S,11S)-9-methoxy-9-methyl-11-(2-pyridin-3-ylethoxy)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 134573201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).