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

C7H8O3 — CID 11973983

IUPAC(1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESC[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIInChI=1S/C7H8O3/c1-7(9)5(8)3-2-4-6(7)10-4/h2-4,6,9H,1H3/t4-,6-,7+/m0/s1
InChIKeyFQORLUCAFVCSLX-JSKYLQRQSA-N
MW140.14 g/mol
LogP-0.36
Rot. Bonds

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

(1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 11973983) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID11973983
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESC[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIInChI=1S/C7H8O3/c1-7(9)5(8)3-2-4-6(7)10-4/h2-4,6,9H,1H3/t4-,6-,7+/m0/s1
InChIKeyFQORLUCAFVCSLX-JSKYLQRQSA-N
XLogP-0.36
TPSA49.83 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 ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-6-(hydroxymethyl)-
CID 3412974
Speciosin A
CID 44255063
5-Hydroxy-1-(3-methyl-3-buten-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11975622
(+)-5-Hydroxy-1-(3-methyl-3-buten-1-ynyl)-7-oxabicyclo[4.1.0]-hept-3-en-2-one
CID 19978897
2-Hydroxy-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 88228975
(1R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 319924
1-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 319923
ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
CID 154710984
1-But-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 74976187
(1R,5S,6R)-5-hydroxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101855026
(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101146442
1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone
CID 126660629

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 11973983) is (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is FQORLUCAFVCSLX-JSKYLQRQSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(9)5(8)3-2-4-6(7)10-4/h2-4,6,9H,1H3/t4-,6-,7+/m0/s1.
What are the key properties of (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 140.14 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-hydroxy-2-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 11973983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).