(1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene

C14H22O2 — CID 14525451

IUPAC(1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene
SMILESCCO[C@@H]1CCC2=C(C)[C@H]3CC[C@H](O3)[C@@]21C
InChIInChI=1S/C14H22O2/c1-4-15-12-7-5-10-9(2)11-6-8-13(16-11)14(10,12)3/h11-13H,4-8H2,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyKKLHDFCVDJQWKD-MQYQWHSLSA-N
MW222.33 g/mol
LogP3.07
Rot. Bonds2

About (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene

(1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene (PubChem CID 14525451) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene.

Molecular Properties

Compound Name(1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene
PubChem CID14525451
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene
SMILESCCO[C@@H]1CCC2=C(C)[C@H]3CC[C@H](O3)[C@@]21C
InChIInChI=1S/C14H22O2/c1-4-15-12-7-5-10-9(2)11-6-8-13(16-11)14(10,12)3/h11-13H,4-8H2,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyKKLHDFCVDJQWKD-MQYQWHSLSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene with MolForge

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Related Compounds

(1S,8R)-6-methyl-3-oxatricyclo[6.2.1.01,5]undec-5-ene
CID 135057222
3,6,6-trimethyl-3,4,5,7,8,9-hexahydro-1H-2-benzoxepine
CID 85838875
2,3-Bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 23039781
1-Ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 23039783
(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 59711789
(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 89276648
10-Methoxy-9,9-dimethyl-1,2,3,5,6,7,8,10-octahydrocyclopenta[g][2]benzoxepine
CID 49766347

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene?
The IUPAC name of (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene (CID 14525451) is (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene.
What is the SMILES notation for (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene?
The canonical SMILES for (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene is CCO[C@@H]1CCC2=C(C)[C@H]3CC[C@H](O3)[C@@]21C.
What is the InChIKey of (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene?
The InChIKey is KKLHDFCVDJQWKD-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-15-12-7-5-10-9(2)11-6-8-13(16-11)14(10,12)3/h11-13H,4-8H2,1-3H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene?
(1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene has a molecular weight of 222.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8R)-3-ethoxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene is sourced from PubChem (CID 14525451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).