(1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one

C12H18O3 — CID 11672932

IUPAC(1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)CC[C@]12CC(=O)C[C@H](C[C@@H]1C)O2
InChIInChI=1S/C12H18O3/c1-8-5-11-6-10(14)7-12(8,15-11)4-3-9(2)13/h8,11H,3-7H2,1-2H3/t8-,11-,12-/m0/s1
InChIKeyRWRCZWXZIUEJAS-UWJYBYFXSA-N
MW210.27 g/mol
LogP1.88
Rot. Bonds3

About (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one

(1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11672932) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID11672932
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)CC[C@]12CC(=O)C[C@H](C[C@@H]1C)O2
InChIInChI=1S/C12H18O3/c1-8-5-11-6-10(14)7-12(8,15-11)4-3-9(2)13/h8,11H,3-7H2,1-2H3/t8-,11-,12-/m0/s1
InChIKeyRWRCZWXZIUEJAS-UWJYBYFXSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one (CID 11672932) is (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one is CC(=O)CC[C@]12CC(=O)C[C@H](C[C@@H]1C)O2.
What is the InChIKey of (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is RWRCZWXZIUEJAS-UWJYBYFXSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-11-6-10(14)7-12(8,15-11)4-3-9(2)13/h8,11H,3-7H2,1-2H3/t8-,11-,12-/m0/s1.
What are the key properties of (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one?
(1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11672932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).