(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one

C12H18O2 — CID 11790088

IUPAC(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one
SMILESCC(O)[C@H]1C(=O)C(C)(C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-7(13)10-8-4-5-9(6-8)12(2,3)11(10)14/h4-5,7-10,13H,6H2,1-3H3/t7?,8-,9+,10+/m0/s1
InChIKeyUMQGXIZEWJQKEC-HCZOVWHVSA-N
MW194.27 g/mol
LogP1.78
Rot. Bonds1

About (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one

(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11790088) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one
PubChem CID11790088
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one
SMILESCC(O)[C@H]1C(=O)C(C)(C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-7(13)10-8-4-5-9(6-8)12(2,3)11(10)14/h4-5,7-10,13H,6H2,1-3H3/t7?,8-,9+,10+/m0/s1
InChIKeyUMQGXIZEWJQKEC-HCZOVWHVSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.78
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,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one (CID 11790088) is (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one is CC(O)[C@H]1C(=O)C(C)(C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UMQGXIZEWJQKEC-HCZOVWHVSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(13)10-8-4-5-9(6-8)12(2,3)11(10)14/h4-5,7-10,13H,6H2,1-3H3/t7?,8-,9+,10+/m0/s1.
What are the key properties of (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one?
(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 194.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11790088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).