(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one

C16H23FO2 — CID 11369139

IUPAC(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one
SMILESCC[C@@H](O)[C@H](Cc1ccc(F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C16H23FO2/c1-5-14(18)13(15(19)16(2,3)4)10-11-6-8-12(17)9-7-11/h6-9,13-14,18H,5,10H2,1-4H3/t13-,14+/m0/s1
InChIKeyGSTLUKVKUQGAEY-UONOGXRCSA-N
MW266.36 g/mol
LogP3.37
Rot. Bonds5

About (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one

(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one (PubChem CID 11369139) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one
PubChem CID11369139
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Name(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one
SMILESCC[C@@H](O)[C@H](Cc1ccc(F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C16H23FO2/c1-5-14(18)13(15(19)16(2,3)4)10-11-6-8-12(17)9-7-11/h6-9,13-14,18H,5,10H2,1-4H3/t13-,14+/m0/s1
InChIKeyGSTLUKVKUQGAEY-UONOGXRCSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydroyashabushiketol
CID 10265808
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one?
The IUPAC name of (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one (CID 11369139) is (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one.
What is the SMILES notation for (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one?
The canonical SMILES for (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one is CC[C@@H](O)[C@H](Cc1ccc(F)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one?
The InChIKey is GSTLUKVKUQGAEY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23FO2/c1-5-14(18)13(15(19)16(2,3)4)10-11-6-8-12(17)9-7-11/h6-9,13-14,18H,5,10H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one?
(4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one has a molecular weight of 266.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(4-fluorophenyl)methyl]-5-hydroxy-2,2-dimethylheptan-3-one is sourced from PubChem (CID 11369139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).