1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one

C10H16O2 — CID 130892490

IUPAC1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one
SMILESCC(=O)C[C@@]12C[C@@H]1CO[C@H](C)C2
InChIInChI=1S/C10H16O2/c1-7(11)3-10-4-8(2)12-6-9(10)5-10/h8-9H,3-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyYZUXBNCATJNRMK-OPRDCNLKSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds2

About 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one

1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one (PubChem CID 130892490) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one
PubChem CID130892490
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one
SMILESCC(=O)C[C@@]12C[C@@H]1CO[C@H](C)C2
InChIInChI=1S/C10H16O2/c1-7(11)3-10-4-8(2)12-6-9(10)5-10/h8-9H,3-6H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyYZUXBNCATJNRMK-OPRDCNLKSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one?
The IUPAC name of 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one (CID 130892490) is 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one?
The canonical SMILES for 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one is CC(=O)C[C@@]12C[C@@H]1CO[C@H](C)C2.
What is the InChIKey of 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one?
The InChIKey is YZUXBNCATJNRMK-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(11)3-10-4-8(2)12-6-9(10)5-10/h8-9H,3-6H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one?
1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,6S)-4-methyl-3-oxabicyclo[4.1.0]heptan-6-yl]propan-2-one is sourced from PubChem (CID 130892490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).