(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one

C12H18O3 — CID 25265894

IUPAC(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCCO[C@H]1C[C@@]2(C)C=C[C@@H]1C(=O)[C@@]2(C)O
InChIInChI=1S/C12H18O3/c1-4-15-9-7-11(2)6-5-8(9)10(13)12(11,3)14/h5-6,8-9,14H,4,7H2,1-3H3/t8-,9-,11+,12+/m0/s1
InChIKeyIHPNCHDNZIAEFR-GAIPPQHRSA-N
MW210.27 g/mol
LogP1.31
Rot. Bonds2

About (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 25265894) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID25265894
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCCO[C@H]1C[C@@]2(C)C=C[C@@H]1C(=O)[C@@]2(C)O
InChIInChI=1S/C12H18O3/c1-4-15-9-7-11(2)6-5-8(9)10(13)12(11,3)14/h5-6,8-9,14H,4,7H2,1-3H3/t8-,9-,11+,12+/m0/s1
InChIKeyIHPNCHDNZIAEFR-GAIPPQHRSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 25265894) is (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one is CCO[C@H]1C[C@@]2(C)C=C[C@@H]1C(=O)[C@@]2(C)O.
What is the InChIKey of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is IHPNCHDNZIAEFR-GAIPPQHRSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-15-9-7-11(2)6-5-8(9)10(13)12(11,3)14/h5-6,8-9,14H,4,7H2,1-3H3/t8-,9-,11+,12+/m0/s1.
What are the key properties of (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-7-ethoxy-3-hydroxy-3,4-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 25265894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).