(1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one

C11H18O2 — CID 138982899

IUPAC(1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)[C@@]12CCC(=O)[C@@](C)(CC1)O2
InChIInChI=1S/C11H18O2/c1-8(2)11-5-4-9(12)10(3,13-11)6-7-11/h8H,4-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyGTZRZWCMONYQKN-GHMZBOCLSA-N
MW182.26 g/mol
LogP2.31
Rot. Bonds1

About (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one

(1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 138982899) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID138982899
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)[C@@]12CCC(=O)[C@@](C)(CC1)O2
InChIInChI=1S/C11H18O2/c1-8(2)11-5-4-9(12)10(3,13-11)6-7-11/h8H,4-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyGTZRZWCMONYQKN-GHMZBOCLSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one (CID 138982899) is (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one is CC(C)[C@@]12CCC(=O)[C@@](C)(CC1)O2.
What is the InChIKey of (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is GTZRZWCMONYQKN-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)11-5-4-9(12)10(3,13-11)6-7-11/h8H,4-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
(1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 138982899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).