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

C12H18O3 — CID 86277978

IUPAC(5R)-5-methyl-5-[(4S)-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-/m0/s1
InChIKeyBNIHDZWJGSLUSH-JQWIXIFHSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds5

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

(5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one (PubChem CID 86277978) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one
PubChem CID86277978
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5R)-5-methyl-5-[(4S)-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-/m0/s1
InChIKeyBNIHDZWJGSLUSH-JQWIXIFHSA-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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Related Compounds

plakilactone C
CID 71451878
preclavulone lactone I
CID 5283237
Preclavulone lactone II
CID 5283238
(5R)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
CID 11586873
(2Z,4R,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
CID 44267941
(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
CID 162856502
(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
CID 162907181
(5R)-5-methyl-5-[(E,3R)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
CID 162907183
PGA2 1,15-lactone
CID 42607300
(7S)-10-oxo-4-methyl-7-isopropyl-(5E)-undecen-4-olide
CID 6443562
5,5-Dipropylfuran-2-one
CID 12712267
4-Methyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 12166820

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one?
The IUPAC name of (5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one (CID 86277978) is (5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one.
What is the SMILES notation for (5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one?
The canonical SMILES for (5R)-5-methyl-5-[(4S)-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-[(4S)-2-oxoheptan-4-yl]furan-2-one?
The InChIKey is BNIHDZWJGSLUSH-JQWIXIFHSA-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-/m0/s1.
What are the key properties of (5R)-5-methyl-5-[(4S)-2-oxoheptan-4-yl]furan-2-one?
(5R)-5-methyl-5-[(4S)-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-[(4S)-2-oxoheptan-4-yl]furan-2-one is sourced from PubChem (CID 86277978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).