(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid

C31H48O6Si — CID 175668085

IUPAC(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid
SMILESCCC[Si](CCC)(c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1)c1ccc(OCC(O)(CC)CC)c(C)c1
InChIInChI=1S/C31H48O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h12-15,19-20,25,32,35H,7-11,16-18,21-22H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyWEFOCDOWLUCQPS-VWLOTQADSA-N
MW544.81 g/mol
LogP5.22
Rot. Bonds17

About (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid

(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid (PubChem CID 175668085) has the molecular formula C31H48O6Si and a molecular weight of 544.81 g/mol. Its IUPAC name is (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid
PubChem CID175668085
Molecular FormulaC31H48O6Si
Molecular Weight544.81 g/mol
Exact Mass544.32
IUPAC Name(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid
SMILESCCC[Si](CCC)(c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1)c1ccc(OCC(O)(CC)CC)c(C)c1
InChIInChI=1S/C31H48O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h12-15,19-20,25,32,35H,7-11,16-18,21-22H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyWEFOCDOWLUCQPS-VWLOTQADSA-N
XLogP5.22
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 55.22
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)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 58598602
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69334826
(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 57432991
(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
(4S)-5-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 58598451
3-[[4-(1-hydroxyethyl)-2-methylphenoxy]methyl]pentan-3-ol
CID 114494496
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 90807549
5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 69333921
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462983
(4R)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462975
(4S)-4-hydroxy-5-[4-[3-[4-[(E)-2-(1-hydroxycyclobutyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462974

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The IUPAC name of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid (CID 175668085) is (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid.
What is the SMILES notation for (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The canonical SMILES for (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid is CCC[Si](CCC)(c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1)c1ccc(OCC(O)(CC)CC)c(C)c1.
What is the InChIKey of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid?
The InChIKey is WEFOCDOWLUCQPS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H48O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h12-15,19-20,25,32,35H,7-11,16-18,21-22H2,1-6H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid?
(4S)-5-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid has a molecular weight of 544.81 g/mol, XLogP of 5.22, 17 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)-3-methylphenyl]-dipropylsilyl]-2-methylphenoxy]-4-hydroxypentanoic acid is sourced from PubChem (CID 175668085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).