(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one

C16H22O3 — CID 11747424

IUPAC(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESC=C1C[C@@H]2C[C@@]3(CCOCOC)C=CC(=O)[C@]2(C1)C3
InChIInChI=1S/C16H22O3/c1-12-7-13-9-15(5-6-19-11-18-2)4-3-14(17)16(13,8-12)10-15/h3-4,13H,1,5-11H2,2H3/t13-,15+,16-/m1/s1
InChIKeyAVIOSWXQXCENLD-VNQPRFMTSA-N
MW262.35 g/mol
LogP2.87
Rot. Bonds5

About (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one

(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 11747424) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID11747424
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESC=C1C[C@@H]2C[C@@]3(CCOCOC)C=CC(=O)[C@]2(C1)C3
InChIInChI=1S/C16H22O3/c1-12-7-13-9-15(5-6-19-11-18-2)4-3-14(17)16(13,8-12)10-15/h3-4,13H,1,5-11H2,2H3/t13-,15+,16-/m1/s1
InChIKeyAVIOSWXQXCENLD-VNQPRFMTSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
(1'S,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 21587959
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
CID 10870817
(1R,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10878364
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
CID 10890678
(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 11042739
(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
CID 11064910
(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 11077515
(1R,5R,7R)-5-[2-(methoxymethoxy)ethyl]-7-methylbicyclo[3.2.1]oct-3-en-2-one
CID 11127947
1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11128790

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one (CID 11747424) is (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one is C=C1C[C@@H]2C[C@@]3(CCOCOC)C=CC(=O)[C@]2(C1)C3.
What is the InChIKey of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is AVIOSWXQXCENLD-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-7-13-9-15(5-6-19-11-18-2)4-3-14(17)16(13,8-12)10-15/h3-4,13H,1,5-11H2,2H3/t13-,15+,16-/m1/s1.
What are the key properties of (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one?
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 262.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methylidenetricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 11747424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).