(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C13H18O2 — CID 13098266

IUPAC(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC1(CC)OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H18O2/c1-3-13(4-2)11-9-6-5-8(7-9)10(11)12(14)15-13/h5-6,8-11H,3-4,7H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyIZCXRHZWWCVFMX-ZRUFSTJUSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds2

About (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 13098266) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID13098266
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC1(CC)OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H18O2/c1-3-13(4-2)11-9-6-5-8(7-9)10(11)12(14)15-13/h5-6,8-11H,3-4,7H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChIKeyIZCXRHZWWCVFMX-ZRUFSTJUSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Related Compounds

(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,4'-cyclopentene]-3-one
CID 101048367
(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one
CID 101048368
(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 122382900
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 173487443
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
4,4-diethyl-3-methyloxetan-2-one
CID 10997137
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 13098266) is (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CCC1(CC)OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is IZCXRHZWWCVFMX-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-13(4-2)11-9-6-5-8(7-9)10(11)12(14)15-13/h5-6,8-11H,3-4,7H2,1-2H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 13098266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).