(1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C8H10O3 — CID 10725562

IUPAC(1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C[C@@](CO)(C1)O2
InChIInChI=1S/C8H10O3/c9-5-8-2-1-7(11-8)3-6(10)4-8/h1-2,7,9H,3-5H2/t7-,8+/m1/s1
InChIKeyCCFHOBSDJXZJDR-SFYZADRCSA-N
MW154.16 g/mol
LogP0.04
Rot. Bonds1

About (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10725562) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10725562
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C[C@@](CO)(C1)O2
InChIInChI=1S/C8H10O3/c9-5-8-2-1-7(11-8)3-6(10)4-8/h1-2,7,9H,3-5H2/t7-,8+/m1/s1
InChIKeyCCFHOBSDJXZJDR-SFYZADRCSA-N
XLogP0.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(-)-1S,5R-1-Acetoxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11264617
(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15252908
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1S,4S,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897876
(1R,2S,4S,5S)-2-but-3-enyl-4-hydroxy-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256615
(+)-1R,5S-1-tert-Butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925774
(1R,5S)-1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10583222
1-(Hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85194977

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10725562) is (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C[C@H]2C=C[C@@](CO)(C1)O2.
What is the InChIKey of (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is CCFHOBSDJXZJDR-SFYZADRCSA-N. The full InChI is InChI=1S/C8H10O3/c9-5-8-2-1-7(11-8)3-6(10)4-8/h1-2,7,9H,3-5H2/t7-,8+/m1/s1.
What are the key properties of (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10725562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).