(5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one

C16H18O3 — CID 86277974

IUPAC(5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one
SMILESCC(=O)C[C@H](c1cccc(C)c1)[C@]1(C)C=CC(=O)O1
InChIInChI=1S/C16H18O3/c1-11-5-4-6-13(9-11)14(10-12(2)17)16(3)8-7-15(18)19-16/h4-9,14H,10H2,1-3H3/t14-,16+/m1/s1
InChIKeyZJGZYLTUIRKCLB-ZBFHGGJFSA-N
MW258.32 g/mol
LogP2.93
Rot. Bonds4

About (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one

(5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one (PubChem CID 86277974) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one
PubChem CID86277974
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one
SMILESCC(=O)C[C@H](c1cccc(C)c1)[C@]1(C)C=CC(=O)O1
InChIInChI=1S/C16H18O3/c1-11-5-4-6-13(9-11)14(10-12(2)17)16(3)8-7-15(18)19-16/h4-9,14H,10H2,1-3H3/t14-,16+/m1/s1
InChIKeyZJGZYLTUIRKCLB-ZBFHGGJFSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one?
The IUPAC name of (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one (CID 86277974) is (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one?
The canonical SMILES for (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one is CC(=O)C[C@H](c1cccc(C)c1)[C@]1(C)C=CC(=O)O1.
What is the InChIKey of (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one?
The InChIKey is ZJGZYLTUIRKCLB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H18O3/c1-11-5-4-6-13(9-11)14(10-12(2)17)16(3)8-7-15(18)19-16/h4-9,14H,10H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one?
(5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[(1R)-1-(3-methylphenyl)-3-oxobutyl]furan-2-one is sourced from PubChem (CID 86277974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).