(3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid

C22H48O4Si2 — CID 138980519

IUPAC(3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid
SMILESC[C@H](CC(=O)O)C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O4Si2/c1-18(17-20(23)24)16-19(26-28(10,11)22(5,6)7)14-12-13-15-25-27(8,9)21(2,3)4/h18-19H,12-17H2,1-11H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyHCICENFHXYEECK-RBUKOAKNSA-N
MW432.79 g/mol
LogP7.07
Rot. Bonds12

About (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid

(3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid (PubChem CID 138980519) has the molecular formula C22H48O4Si2 and a molecular weight of 432.79 g/mol. Its IUPAC name is (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid.

Molecular Properties

Compound Name(3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid
PubChem CID138980519
Molecular FormulaC22H48O4Si2
Molecular Weight432.79 g/mol
Exact Mass432.31
IUPAC Name(3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid
SMILESC[C@H](CC(=O)O)C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O4Si2/c1-18(17-20(23)24)16-19(26-28(10,11)22(5,6)7)14-12-13-15-25-27(8,9)21(2,3)4/h18-19H,12-17H2,1-11H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyHCICENFHXYEECK-RBUKOAKNSA-N
XLogP7.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyldimethylsilyl trans-4-[(tert-butyldimethylsilyl)oxy]cyclohexanecarboxylate
CID 91742243
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(5S,6S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 16069439
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethyloctanoic acid
CID 24767664
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052
(2S,3S,5R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,8,8-tetramethylnonanoic acid
CID 44131793
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110
5-Hydroxy-3-methylpentacosanoic acid
CID 129686569

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid?
The IUPAC name of (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid (CID 138980519) is (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid.
What is the SMILES notation for (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid?
The canonical SMILES for (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid is C[C@H](CC(=O)O)C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid?
The InChIKey is HCICENFHXYEECK-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H48O4Si2/c1-18(17-20(23)24)16-19(26-28(10,11)22(5,6)7)14-12-13-15-25-27(8,9)21(2,3)4/h18-19H,12-17H2,1-11H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid?
(3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid has a molecular weight of 432.79 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylnonanoic acid is sourced from PubChem (CID 138980519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).