1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone

C8H10O4 — CID 126660629

IUPAC1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone
SMILESCC(=O)[C@]12O[C@H]1C=C[C@@H](O)[C@H]2O
InChIInChI=1S/C8H10O4/c1-4(9)8-6(12-8)3-2-5(10)7(8)11/h2-3,5-7,10-11H,1H3/t5-,6+,7-,8+/m1/s1
InChIKeyKPZWVFSNCUWRGQ-CWKFCGSDSA-N
MW170.16 g/mol
LogP-1.00
Rot. Bonds1

About 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone

1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone (PubChem CID 126660629) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone
PubChem CID126660629
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone
SMILESCC(=O)[C@]12O[C@H]1C=C[C@@H](O)[C@H]2O
InChIInChI=1S/C8H10O4/c1-4(9)8-6(12-8)3-2-5(10)7(8)11/h2-3,5-7,10-11H,1H3/t5-,6+,7-,8+/m1/s1
InChIKeyKPZWVFSNCUWRGQ-CWKFCGSDSA-N
XLogP-1.00
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone (CID 126660629) is 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone is CC(=O)[C@]12O[C@H]1C=C[C@@H](O)[C@H]2O.
What is the InChIKey of 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone?
The InChIKey is KPZWVFSNCUWRGQ-CWKFCGSDSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)8-6(12-8)3-2-5(10)7(8)11/h2-3,5-7,10-11H,1H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone?
1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone has a molecular weight of 170.16 g/mol, XLogP of -1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone is sourced from PubChem (CID 126660629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).