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

C8H10O2 — CID 11679828

IUPAC(1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1C[C@H]2C=C[C@@H]1C[C@@H]2O
InChIInChI=1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h1-2,5-7,9H,3-4H2/t5-,6-,7+/m1/s1
InChIKeyXAJIACLENLVBRZ-QYNIQEEDSA-N
MW138.17 g/mol
LogP0.51
Rot. Bonds

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

(1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11679828) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID11679828
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one
SMILESO=C1C[C@H]2C=C[C@@H]1C[C@@H]2O
InChIInChI=1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h1-2,5-7,9H,3-4H2/t5-,6-,7+/m1/s1
InChIKeyXAJIACLENLVBRZ-QYNIQEEDSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 24862655
(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 163074360
4-Hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 74337006
7-Hydroxy-bicyclo[3.3.1]non-2-en-9-one
CID 556342
Bicyclo[2.2.2]oct-5-en-2-one, 7-syn-hydroxy-
CID 565348
Xajiaclenlvbrz-aczmjkkpsa-
CID 11542795
(1R,4R,8R)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one
CID 131160815
1-(2-Hydroxyethyl)bicyclo[2.2.2]oct-5-en-2-one
CID 57666177
10-hydroxy-4,4a,5,8,8a,9a,10,10a-octahydro-1H-anthracen-9-one
CID 57726450
4-Hydroxy-2-prop-2-enylcyclohexan-1-one
CID 67689481
10-hydroxy-2,3,4,4a,8a,9a,10,10a-octahydro-1H-anthracen-9-one
CID 70476568
4-hydroxy-3,4,4a,7-tetrahydro-2H-naphthalen-1-one
CID 123766274

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one (CID 11679828) is (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one is O=C1C[C@H]2C=C[C@@H]1C[C@@H]2O.
What is the InChIKey of (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is XAJIACLENLVBRZ-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h1-2,5-7,9H,3-4H2/t5-,6-,7+/m1/s1.
What are the key properties of (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-8-hydroxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11679828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).