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

C11H14O2 — CID 101370442

IUPAC(1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC[C@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H14O2/c1-2-8-9-6-3-4-7(5-6)10(9)11(12)13-8/h3-4,6-10H,2,5H2,1H3/t6-,7+,8-,9+,10+/m1/s1
InChIKeyWQUVHGRGTUIFSA-KGDYZURWSA-N
MW178.23 g/mol
LogP1.76
Rot. Bonds1

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

(1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 101370442) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID101370442
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC[C@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H14O2/c1-2-8-9-6-3-4-7(5-6)10(9)11(12)13-8/h3-4,6-10H,2,5H2,1H3/t6-,7+,8-,9+,10+/m1/s1
InChIKeyWQUVHGRGTUIFSA-KGDYZURWSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 13223
Methyl nadic anhydride
CID 32802
Carbic anhydride
CID 2723766
Ethyl 5-norbornene-2-carboxylate
CID 24986
Himic anhydride
CID 637794
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
(3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 10820951
(3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449321

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 101370442) is (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CC[C@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is WQUVHGRGTUIFSA-KGDYZURWSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-8-9-6-3-4-7(5-6)10(9)11(12)13-8/h3-4,6-10H,2,5H2,1H3/t6-,7+,8-,9+,10+/m1/s1.
What are the key properties of (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 101370442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).