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

C11H16O2 — CID 101370439

IUPAC(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC[C@@H]1OC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C11H16O2/c1-2-8-9-6-3-4-7(5-6)10(9)11(12)13-8/h6-10H,2-5H2,1H3/t6-,7+,8+,9+,10+/m1/s1
InChIKeyAVJOHWUGVCDBKZ-MBGOZMDMSA-N
MW180.25 g/mol
LogP1.98
Rot. Bonds1

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

(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 101370439) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID101370439
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC[C@@H]1OC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C11H16O2/c1-2-8-9-6-3-4-7(5-6)10(9)11(12)13-8/h6-10H,2-5H2,1H3/t6-,7+,8+,9+,10+/m1/s1
InChIKeyAVJOHWUGVCDBKZ-MBGOZMDMSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
cis-3,6-Endomethylene tetrahydrophthalic anhydride
CID 10931793
Hexahydro-3,6-methanophthalic anhydride
CID 96196
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
4,7-Methano-1H-indene-2-carboxylic acid, octahydro-, ethyl ester
CID 109169
4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
2,3-Norbornanedicarboxylic acid anhydride, exo-
CID 10535053
ethyl (1R,6S,7R)-tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 127024437

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 101370439) is (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one is CC[C@@H]1OC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]21.
What is the InChIKey of (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is AVJOHWUGVCDBKZ-MBGOZMDMSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-8-9-6-3-4-7(5-6)10(9)11(12)13-8/h6-10H,2-5H2,1H3/t6-,7+,8+,9+,10+/m1/s1.
What are the key properties of (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 101370439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).