3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one

C10H16O2 — CID 135038887

IUPAC3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one
SMILESC[C@H](O)C1CC2CCC(C2)C1=O
InChIInChI=1S/C10H16O2/c1-6(11)9-5-7-2-3-8(4-7)10(9)12/h6-9,11H,2-5H2,1H3/t6-,7?,8?,9?/m0/s1
InChIKeyWWFARUWIHQPAQO-JUGFDQIVSA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds1

About 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one

3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one (PubChem CID 135038887) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one
PubChem CID135038887
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one
SMILESC[C@H](O)C1CC2CCC(C2)C1=O
InChIInChI=1S/C10H16O2/c1-6(11)9-5-7-2-3-8(4-7)10(9)12/h6-9,11H,2-5H2,1H3/t6-,7?,8?,9?/m0/s1
InChIKeyWWFARUWIHQPAQO-JUGFDQIVSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one?
The IUPAC name of 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one (CID 135038887) is 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one?
The canonical SMILES for 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one is C[C@H](O)C1CC2CCC(C2)C1=O.
What is the InChIKey of 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one?
The InChIKey is WWFARUWIHQPAQO-JUGFDQIVSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(11)9-5-7-2-3-8(4-7)10(9)12/h6-9,11H,2-5H2,1H3/t6-,7?,8?,9?/m0/s1.
What are the key properties of 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one?
3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-hydroxyethyl]bicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 135038887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).