(1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one

C15H24O3 — CID 138983391

IUPAC(1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(=O)CC[C@@H]1CC(=O)[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C15H24O3/c1-10(2)15-8-7-14(4,18-15)12(9-13(15)17)6-5-11(3)16/h10,12H,5-9H2,1-4H3/t12-,14-,15-/m1/s1
InChIKeyWURRIWGHSRSGBD-BPLDGKMQSA-N
MW252.35 g/mol
LogP2.91
Rot. Bonds4

About (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one

(1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 138983391) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID138983391
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCC(=O)CC[C@@H]1CC(=O)[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C15H24O3/c1-10(2)15-8-7-14(4,18-15)12(9-13(15)17)6-5-11(3)16/h10,12H,5-9H2,1-4H3/t12-,14-,15-/m1/s1
InChIKeyWURRIWGHSRSGBD-BPLDGKMQSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one (CID 138983391) is (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one is CC(=O)CC[C@@H]1CC(=O)[C@]2(C(C)C)CC[C@@]1(C)O2.
What is the InChIKey of (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is WURRIWGHSRSGBD-BPLDGKMQSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)15-8-7-14(4,18-15)12(9-13(15)17)6-5-11(3)16/h10,12H,5-9H2,1-4H3/t12-,14-,15-/m1/s1.
What are the key properties of (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one?
(1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 138983391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).