[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate

C10H16O3 — CID 139033570

IUPAC[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate
SMILESCC(=O)OCC1C[C@@H]2O[C@@H]2CC1C
InChIInChI=1S/C10H16O3/c1-6-3-9-10(13-9)4-8(6)5-12-7(2)11/h6,8-10H,3-5H2,1-2H3/t6?,8?,9-,10+/m1/s1
InChIKeyOOLNWDDAWUWWTK-HEVNLOSJSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds2

About [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate

[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate (PubChem CID 139033570) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate
PubChem CID139033570
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate
SMILESCC(=O)OCC1C[C@@H]2O[C@@H]2CC1C
InChIInChI=1S/C10H16O3/c1-6-3-9-10(13-9)4-8(6)5-12-7(2)11/h6,8-10H,3-5H2,1-2H3/t6?,8?,9-,10+/m1/s1
InChIKeyOOLNWDDAWUWWTK-HEVNLOSJSA-N
XLogP1.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate?
The IUPAC name of [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate (CID 139033570) is [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate is CC(=O)OCC1C[C@@H]2O[C@@H]2CC1C.
What is the InChIKey of [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate?
The InChIKey is OOLNWDDAWUWWTK-HEVNLOSJSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-3-9-10(13-9)4-8(6)5-12-7(2)11/h6,8-10H,3-5H2,1-2H3/t6?,8?,9-,10+/m1/s1.
What are the key properties of [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate?
[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate has a molecular weight of 184.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate is sourced from PubChem (CID 139033570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).