(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one

C14H20O3 — CID 11701442

IUPAC(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C14H20O3/c1-8-7-11-9-5-4-6-10(9)12(8)14(16-2,17-3)13(11)15/h7,9-12H,4-6H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyDXQLHVCGRCWVPF-WHOHXGKFSA-N
MW236.31 g/mol
LogP2.17
Rot. Bonds2

About (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one

(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 11701442) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID11701442
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C14H20O3/c1-8-7-11-9-5-4-6-10(9)12(8)14(16-2,17-3)13(11)15/h7,9-12H,4-6H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyDXQLHVCGRCWVPF-WHOHXGKFSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one with MolForge

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Related Compounds

(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 134839640
10-Acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 72828996
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
(1R,4R,7S)-7-ethenyl-3,3-dimethoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10933486
(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11009132
(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 11045055
(1R,2S,6R,7S)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11075350
(1R,4S,7S)-7-acetyl-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one
CID 11139169
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one
CID 11242198
(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11391360
(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 15418709
(1S,3R,4R,7R,8R)-3-methoxy-8-(methoxymethyl)-3,5,7-trimethylbicyclo[2.2.2]oct-5-en-2-one
CID 23651050

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one (CID 11701442) is (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one is COC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1[C@@H]1CCC[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is DXQLHVCGRCWVPF-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-7-11-9-5-4-6-10(9)12(8)14(16-2,17-3)13(11)15/h7,9-12H,4-6H2,1-3H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
(1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 236.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-9,9-dimethoxy-10-methyltricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 11701442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).