(5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one

C12H18O3 — CID 86277938

IUPAC(5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one
SMILESCCC[C@H](CC(C)=O)[C@]1(C)C=CC(=O)O1
InChIInChI=1S/C12H18O3/c1-4-5-10(8-9(2)13)12(3)7-6-11(14)15-12/h6-7,10H,4-5,8H2,1-3H3/t10-,12+/m1/s1
InChIKeyBNIHDZWJGSLUSH-PWSUYJOCSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds5

About (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one

(5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one (PubChem CID 86277938) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one
PubChem CID86277938
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one
SMILESCCC[C@H](CC(C)=O)[C@]1(C)C=CC(=O)O1
InChIInChI=1S/C12H18O3/c1-4-5-10(8-9(2)13)12(3)7-6-11(14)15-12/h6-7,10H,4-5,8H2,1-3H3/t10-,12+/m1/s1
InChIKeyBNIHDZWJGSLUSH-PWSUYJOCSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one?
The IUPAC name of (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one (CID 86277938) is (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one.
What is the SMILES notation for (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one?
The canonical SMILES for (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one is CCC[C@H](CC(C)=O)[C@]1(C)C=CC(=O)O1.
What is the InChIKey of (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one?
The InChIKey is BNIHDZWJGSLUSH-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-10(8-9(2)13)12(3)7-6-11(14)15-12/h6-7,10H,4-5,8H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one?
(5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(4R)-2-oxoheptan-4-yl]furan-2-one is sourced from PubChem (CID 86277938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).