1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

C13H18O4 — CID 85222275

IUPAC1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCOC12C=C(C)C3C(CCOC3(OC)C1=O)C2
InChIInChI=1S/C13H18O4/c1-8-6-12(15-2)7-9-4-5-17-13(16-3,10(8)9)11(12)14/h6,9-10H,4-5,7H2,1-3H3
InChIKeyHDJNNHDMAVFUEN-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.30
Rot. Bonds2

About 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (PubChem CID 85222275) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.

Molecular Properties

Compound Name1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
PubChem CID85222275
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCOC12C=C(C)C3C(CCOC3(OC)C1=O)C2
InChIInChI=1S/C13H18O4/c1-8-6-12(15-2)7-9-4-5-17-13(16-3,10(8)9)11(12)14/h6,9-10H,4-5,7H2,1-3H3
InChIKeyHDJNNHDMAVFUEN-UHFFFAOYSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(1S,2R,4R,8R)-2,4-dimethoxy-3-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
CID 21607332
Methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
CID 100982220
Methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-10-carboxylate
CID 100982227
(1S,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247679
(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247687
(1R,3R,6R,7R,10R)-1,3-dimethoxy-8,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10490111
methyl (1R,3R,7R,8R)-1,3-dimethoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
CID 10540842
(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10561084
(1R,3R,7R,8R)-1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10657555

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The IUPAC name of 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (CID 85222275) is 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.
What is the SMILES notation for 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The canonical SMILES for 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is COC12C=C(C)C3C(CCOC3(OC)C1=O)C2.
What is the InChIKey of 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The InChIKey is HDJNNHDMAVFUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-6-12(15-2)7-9-4-5-17-13(16-3,10(8)9)11(12)14/h6,9-10H,4-5,7H2,1-3H3.
What are the key properties of 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is sourced from PubChem (CID 85222275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).