(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one

C11H16O2 — CID 23651205

IUPAC(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C[C@@H]2C[C@@H](CCO)[C@H]1CC2=O
InChIInChI=1S/C11H16O2/c1-7-4-9-5-8(2-3-12)10(7)6-11(9)13/h4,8-10,12H,2-3,5-6H2,1H3/t8-,9-,10+/m1/s1
InChIKeyHQOPNBZJKVCBIU-BBBLOLIVSA-N
MW180.25 g/mol
LogP1.54
Rot. Bonds2

About (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 23651205) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID23651205
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C[C@@H]2C[C@@H](CCO)[C@H]1CC2=O
InChIInChI=1S/C11H16O2/c1-7-4-9-5-8(2-3-12)10(7)6-11(9)13/h4,8-10,12H,2-3,5-6H2,1H3/t8-,9-,10+/m1/s1
InChIKeyHQOPNBZJKVCBIU-BBBLOLIVSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 23651205) is (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one is CC1=C[C@@H]2C[C@@H](CCO)[C@H]1CC2=O.
What is the InChIKey of (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is HQOPNBZJKVCBIU-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-9-5-8(2-3-12)10(7)6-11(9)13/h4,8-10,12H,2-3,5-6H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 23651205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).