[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

C8H10O4 — CID 134856342

IUPAC[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C2C=CC(O2)[C@@H]1O
InChIInChI=1S/C8H10O4/c1-4(9)11-8-6-3-2-5(12-6)7(8)10/h2-3,5-8,10H,1H3/t5?,6?,7-,8+/m0/s1
InChIKeyAMYHXUXDIFHYIG-RLXKETGRSA-N
MW170.16 g/mol
LogP-0.38
Rot. Bonds1

About [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (PubChem CID 134856342) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
PubChem CID134856342
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C2C=CC(O2)[C@@H]1O
InChIInChI=1S/C8H10O4/c1-4(9)11-8-6-3-2-5(12-6)7(8)10/h2-3,5-8,10H,1H3/t5?,6?,7-,8+/m0/s1
InChIKeyAMYHXUXDIFHYIG-RLXKETGRSA-N
XLogP-0.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 10855680
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (CID 134856342) is [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is CC(=O)O[C@@H]1C2C=CC(O2)[C@@H]1O.
What is the InChIKey of [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The InChIKey is AMYHXUXDIFHYIG-RLXKETGRSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)11-8-6-3-2-5(12-6)7(8)10/h2-3,5-8,10H,1H3/t5?,6?,7-,8+/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate has a molecular weight of 170.16 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is sourced from PubChem (CID 134856342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).