(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid

C18H36O5Si — CID 15605725

IUPAC(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)[C@H](C)C(=O)O
InChIInChI=1S/C18H36O5Si/c1-9-10-11-12-14(23-24(7,8)18(3,4)5)15(17(21)22-6)13(2)16(19)20/h13-15H,9-12H2,1-8H3,(H,19,20)/t13-,14-,15-/m0/s1
InChIKeyKWLHHOHIAKITGS-KKUMJFAQSA-N
MW360.57 g/mol
LogP4.47
Rot. Bonds10

About (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid

(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid (PubChem CID 15605725) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid
PubChem CID15605725
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)[C@H](C)C(=O)O
InChIInChI=1S/C18H36O5Si/c1-9-10-11-12-14(23-24(7,8)18(3,4)5)15(17(21)22-6)13(2)16(19)20/h13-15H,9-12H2,1-8H3,(H,19,20)/t13-,14-,15-/m0/s1
InChIKeyKWLHHOHIAKITGS-KKUMJFAQSA-N
XLogP4.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Nephromopsinic acid (-)
CID 10019295
Nephromopsinsaure
CID 12313288
(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)tetrahydrofuran-3-carboxylic acid
CID 10619050
(2S,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 11088703
18R-hydroxydihydroalloprotolichesterinic acid
CID 101158453
(2S,3R,4S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylic acid
CID 101158454
(2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylic acid
CID 101158455
(2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
CID 11025017
(-)-Dihydropertusaric acid
CID 139583310
(2S,3S,4S)-2-dodecyl-4-methyl-5-oxo-tetrahydrofuran-3-carboxylic acid
CID 145999906
Nephromopsic acid
CID 101289694
(2S)-2-[(2S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 11688270

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid?
The IUPAC name of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid (CID 15605725) is (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid.
What is the SMILES notation for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid?
The canonical SMILES for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid is CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid?
The InChIKey is KWLHHOHIAKITGS-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-9-10-11-12-14(23-24(7,8)18(3,4)5)15(17(21)22-6)13(2)16(19)20/h13-15H,9-12H2,1-8H3,(H,19,20)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid?
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid has a molecular weight of 360.57 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid is sourced from PubChem (CID 15605725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).