(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one

C8H12O3 — CID 135019954

IUPAC(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one
SMILESCC[C@@]1(O)C(=O)CC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H12O3/c1-2-8(10)6(9)4-3-5-7(8)11-5/h5,7,10H,2-4H2,1H3/t5-,7-,8+/m0/s1
InChIKeyYDICWZMHOYWHJC-APQOSEDMSA-N
MW156.18 g/mol
LogP0.26
Rot. Bonds1

About (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one

(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one (PubChem CID 135019954) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one
PubChem CID135019954
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one
SMILESCC[C@@]1(O)C(=O)CC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H12O3/c1-2-8(10)6(9)4-3-5-7(8)11-5/h5,7,10H,2-4H2,1H3/t5-,7-,8+/m0/s1
InChIKeyYDICWZMHOYWHJC-APQOSEDMSA-N
XLogP0.26
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.26
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

3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate
CID 86583393
Dihydroepiepoformin
CID 10419279
(+-)-Asarinol B
CID 46174002
5-Hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 76373676
methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 163038602
3,4-Dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione
CID 90931711
cis-(3S,4S)-3,4-dihydroxy-5-methoxy-3-methylcyclohexane-1,2-dione
CID 91202532
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid
CID 86583394
5-Hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 538263
(1aR,3aS,6aR,6bS)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
CID 44129991
(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one
CID 101449077
2-(2-Hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetic acid
CID 17994465

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one (CID 135019954) is (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one is CC[C@@]1(O)C(=O)CC[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one?
The InChIKey is YDICWZMHOYWHJC-APQOSEDMSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-8(10)6(9)4-3-5-7(8)11-5/h5,7,10H,2-4H2,1H3/t5-,7-,8+/m0/s1.
What are the key properties of (1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one?
(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.26, 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-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 135019954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).