(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C9H10O3 — CID 10797132

IUPAC(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1O[C@@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-8,10H,3H2/t4-,5+,6-,7+,8-/m1/s1
InChIKeyQJQKWWRFMPGUIQ-RZUNNTJFSA-N
MW166.18 g/mol
LogP0.30
Rot. Bonds

About (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10797132) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10797132
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1O[C@@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-8,10H,3H2/t4-,5+,6-,7+,8-/m1/s1
InChIKeyQJQKWWRFMPGUIQ-RZUNNTJFSA-N
XLogP0.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Related Compounds

(1R,2S,5R,6R,7S)-5-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155522202
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
2-Fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101441523
(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11286562
4,7-Methanoisobenzofuran-1(3H)-one, 3a,4,7,7a-tetrahydro-3-hydroxy-
CID 548757
4-Hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol
CID 85185555
(2R,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12358288
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
CID 139057955
(1S,2R,5S,6S,7R)-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 72695869
4,7-Methanoisobenzofuran-1-ol, 1,3,3a,4,7,7a-hexahydro-
CID 550026
[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
CID 10536337

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10797132) is (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1O[C@@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is QJQKWWRFMPGUIQ-RZUNNTJFSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-8,10H,3H2/t4-,5+,6-,7+,8-/m1/s1.
What are the key properties of (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 166.18 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10797132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).