(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one

C8H8O3 — CID 101161981

IUPAC(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESC=C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIInChI=1S/C8H8O3/c1-2-8(10)6(9)4-3-5-7(8)11-5/h2-5,7,10H,1H2/t5-,7-,8+/m0/s1
InChIKeyPJZNTZDKGWLIAG-APQOSEDMSA-N
MW152.15 g/mol
LogP-0.19
Rot. Bonds1

About (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one

(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 101161981) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID101161981
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESC=C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIInChI=1S/C8H8O3/c1-2-8(10)6(9)4-3-5-7(8)11-5/h2-5,7,10H,1H2/t5-,7-,8+/m0/s1
InChIKeyPJZNTZDKGWLIAG-APQOSEDMSA-N
XLogP-0.19
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S)-2-hydroxy-2-phenyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 11217915
2-ethenyl-2-hydroxy-3-methylcyclopentan-1-one
CID 130028580
(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide
CID 162950648
2-hydroxy-6,6-bis(pent-4-enyl)-2H-pyran-5-one
CID 101465605
2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130036381
6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one
CID 101465604
3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione
CID 44562410
(1S,6R)-6-acetyl-1-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102410309
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
9-ethenylxanthen-9-ol
CID 19261468
4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
(3aS,5R,5aR,8aR,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 6325688

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 101161981) is (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one is C=C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is PJZNTZDKGWLIAG-APQOSEDMSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-8(10)6(9)4-3-5-7(8)11-5/h2-5,7,10H,1H2/t5-,7-,8+/m0/s1.
What are the key properties of (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 152.15 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 101161981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).