(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid

C25H36O6Si — CID 175668077

IUPAC(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid
SMILESCCC(O)(CC)COc1ccc([Si](C)(C)c2ccc(OC[C@@H](O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C25H36O6Si/c1-5-25(29,6-2)18-31-21-10-14-23(15-11-21)32(3,4)22-12-8-20(9-13-22)30-17-19(26)7-16-24(27)28/h8-15,19,26,29H,5-7,16-18H2,1-4H3,(H,27,28)/t19-/m0/s1
InChIKeyOWXFCNNGRPVSBM-IBGZPJMESA-N
MW460.64 g/mol
LogP3.04
Rot. Bonds13

About (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid

(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid (PubChem CID 175668077) has the molecular formula C25H36O6Si and a molecular weight of 460.64 g/mol. Its IUPAC name is (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid
PubChem CID175668077
Molecular FormulaC25H36O6Si
Molecular Weight460.64 g/mol
Exact Mass460.23
IUPAC Name(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid
SMILESCCC(O)(CC)COc1ccc([Si](C)(C)c2ccc(OC[C@@H](O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C25H36O6Si/c1-5-25(29,6-2)18-31-21-10-14-23(15-11-21)32(3,4)22-12-8-20(9-13-22)30-17-19(26)7-16-24(27)28/h8-15,19,26,29H,5-7,16-18H2,1-4H3,(H,27,28)/t19-/m0/s1
InChIKeyOWXFCNNGRPVSBM-IBGZPJMESA-N
XLogP3.04
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 175668085
6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one
CID 10977882
ethane;5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenoxy]-4-hydroxypentanoic acid
CID 143107057
3-[[4-(trifluoromethoxy)phenoxy]methyl]pentan-3-ol
CID 115919540
3-[(4-phenylphenoxy)methyl]pentan-3-ol
CID 114496033
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
1-(4-propoxyphenoxy)pentan-2-ol
CID 62041723
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 58598602
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 11585045
(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
CID 40548603
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid?
The IUPAC name of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid (CID 175668077) is (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid.
What is the SMILES notation for (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid?
The canonical SMILES for (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid is CCC(O)(CC)COc1ccc([Si](C)(C)c2ccc(OC[C@@H](O)CCC(=O)O)cc2)cc1.
What is the InChIKey of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid?
The InChIKey is OWXFCNNGRPVSBM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36O6Si/c1-5-25(29,6-2)18-31-21-10-14-23(15-11-21)32(3,4)22-12-8-20(9-13-22)30-17-19(26)7-16-24(27)28/h8-15,19,26,29H,5-7,16-18H2,1-4H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid?
(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid has a molecular weight of 460.64 g/mol, XLogP of 3.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)phenyl]-dimethylsilyl]phenoxy]-4-hydroxypentanoic acid is sourced from PubChem (CID 175668077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).