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

C8H10O2 — CID 11665421

IUPAC(1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1C[C@@]2(O)C=C[C@@H]1CC2
InChIInChI=1S/C8H10O2/c9-7-5-8(10)3-1-6(7)2-4-8/h1,3,6,10H,2,4-5H2/t6-,8-/m1/s1
InChIKeyXBHCSZZNBZHDHN-HTRCEHHLSA-N
MW138.17 g/mol
LogP0.66
Rot. Bonds

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

(1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11665421) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID11665421
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1C[C@@]2(O)C=C[C@@H]1CC2
InChIInChI=1S/C8H10O2/c9-7-5-8(10)3-1-6(7)2-4-8/h1,3,6,10H,2,4-5H2/t6-,8-/m1/s1
InChIKeyXBHCSZZNBZHDHN-HTRCEHHLSA-N
XLogP0.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Hydroxybicyclo[2.2.2]oct-5-en-2-yl, methyl ketone
CID 538573
4-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 13572563
(1R,4S)-4-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 130834338

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one (CID 11665421) is (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one is O=C1C[C@@]2(O)C=C[C@@H]1CC2.
What is the InChIKey of (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is XBHCSZZNBZHDHN-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H10O2/c9-7-5-8(10)3-1-6(7)2-4-8/h1,3,6,10H,2,4-5H2/t6-,8-/m1/s1.
What are the key properties of (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-hydroxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).