(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one

C8H12O3 — CID 10351909

IUPAC(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
SMILESC[C@]12CC[C@H]1C(=O)O[C@@H]2CO
InChIInChI=1S/C8H12O3/c1-8-3-2-5(8)7(10)11-6(8)4-9/h5-6,9H,2-4H2,1H3/t5-,6+,8-/m0/s1
InChIKeyJADJQGKUVIHEPE-BBVRLYRLSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds1

About (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one

(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 10351909) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID10351909
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
SMILESC[C@]12CC[C@H]1C(=O)O[C@@H]2CO
InChIInChI=1S/C8H12O3/c1-8-3-2-5(8)7(10)11-6(8)4-9/h5-6,9H,2-4H2,1H3/t5-,6+,8-/m0/s1
InChIKeyJADJQGKUVIHEPE-BBVRLYRLSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rumphellaone C
CID 163112811
(1S,4S,5R)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375848
(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375849
(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one
CID 15655516
(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 135041078
(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 11008010
[(1R,2S,5S)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11075557
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763618
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763619
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763620
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763621
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390776

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one (CID 10351909) is (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one is C[C@]12CC[C@H]1C(=O)O[C@@H]2CO.
What is the InChIKey of (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is JADJQGKUVIHEPE-BBVRLYRLSA-N. The full InChI is InChI=1S/C8H12O3/c1-8-3-2-5(8)7(10)11-6(8)4-9/h5-6,9H,2-4H2,1H3/t5-,6+,8-/m0/s1.
What are the key properties of (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 10351909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).