(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one

C15H18O4 — CID 160690757

IUPAC(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one
SMILESC[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C
InChIInChI=1S/C15H18O4/c1-9(7-11-3-5-12(16)6-4-11)14(17)8-13-10(2)19-15(13)18/h3-6,9-10,13,16H,7-8H2,1-2H3/t9-,10+,13-/m0/s1
InChIKeyRPJIYWRFEYNFOH-CWSCBRNRSA-N
MW262.31 g/mol
LogP2.09
Rot. Bonds5

About (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one

(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one (PubChem CID 160690757) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one
PubChem CID160690757
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one
SMILESC[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C
InChIInChI=1S/C15H18O4/c1-9(7-11-3-5-12(16)6-4-11)14(17)8-13-10(2)19-15(13)18/h3-6,9-10,13,16H,7-8H2,1-2H3/t9-,10+,13-/m0/s1
InChIKeyRPJIYWRFEYNFOH-CWSCBRNRSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one
CID 157439967
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
4-[(2S)-4-(4-hydroxyphenyl)-2,3-dimethylbut-3-enyl]phenol
CID 163046353
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
4-amino-5-(4-hydroxyphenyl)-2-methylpentanamide
CID 123987680
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one?
The IUPAC name of (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one (CID 160690757) is (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one?
The canonical SMILES for (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one is C[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C.
What is the InChIKey of (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one?
The InChIKey is RPJIYWRFEYNFOH-CWSCBRNRSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(7-11-3-5-12(16)6-4-11)14(17)8-13-10(2)19-15(13)18/h3-6,9-10,13,16H,7-8H2,1-2H3/t9-,10+,13-/m0/s1.
What are the key properties of (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one?
(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one is sourced from PubChem (CID 160690757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).