(1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one

C7H8O3 — CID 51026612

IUPAC(1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESO=C1O[C@H]2C[C@@H]1C=C[C@@H]2O
InChIInChI=1S/C7H8O3/c8-5-2-1-4-3-6(5)10-7(4)9/h1-2,4-6,8H,3H2/t4-,5-,6-/m0/s1
InChIKeyDCSFJQLCFGLQQF-ZLUOBGJFSA-N
MW140.14 g/mol
LogP-0.15
Rot. Bonds

About (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one

(1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one (PubChem CID 51026612) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
PubChem CID51026612
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESO=C1O[C@H]2C[C@@H]1C=C[C@@H]2O
InChIInChI=1S/C7H8O3/c8-5-2-1-4-3-6(5)10-7(4)9/h1-2,4-6,8H,3H2/t4-,5-,6-/m0/s1
InChIKeyDCSFJQLCFGLQQF-ZLUOBGJFSA-N
XLogP-0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The IUPAC name of (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one (CID 51026612) is (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one.
What is the SMILES notation for (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The canonical SMILES for (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one is O=C1O[C@H]2C[C@@H]1C=C[C@@H]2O.
What is the InChIKey of (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The InChIKey is DCSFJQLCFGLQQF-ZLUOBGJFSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-2-1-4-3-6(5)10-7(4)9/h1-2,4-6,8H,3H2/t4-,5-,6-/m0/s1.
What are the key properties of (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
(1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one has a molecular weight of 140.14 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one is sourced from PubChem (CID 51026612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).