(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid

C26H52O5Si — CID 11248466

IUPAC(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
SMILESC[C@@H](C[C@H](C)COC1CCCCO1)C[C@H](C)C[C@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si/c1-19(15-21(3)18-30-25-12-10-11-13-29-25)14-20(2)16-22(4)23(17-24(27)28)31-32(8,9)26(5,6)7/h19-23,25H,10-18H2,1-9H3,(H,27,28)/t19-,20+,21+,22+,23+,25?/m1/s1
InChIKeyMDHRLVSOFOYWLU-RSDYLRCWSA-N
MW472.78 g/mol
LogP7.11
Rot. Bonds14

About (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid

(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid (PubChem CID 11248466) has the molecular formula C26H52O5Si and a molecular weight of 472.78 g/mol. Its IUPAC name is (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid.

Molecular Properties

Compound Name(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
PubChem CID11248466
Molecular FormulaC26H52O5Si
Molecular Weight472.78 g/mol
Exact Mass472.36
IUPAC Name(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
SMILESC[C@@H](C[C@H](C)COC1CCCCO1)C[C@H](C)C[C@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si/c1-19(15-21(3)18-30-25-12-10-11-13-29-25)14-20(2)16-22(4)23(17-24(27)28)31-32(8,9)26(5,6)7/h19-23,25H,10-18H2,1-9H3,(H,27,28)/t19-,20+,21+,22+,23+,25?/m1/s1
InChIKeyMDHRLVSOFOYWLU-RSDYLRCWSA-N
XLogP7.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
CID 89297497
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
methyl (2R,3S,4S,5S)-7-hydroxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600666
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
CID 134875261
(2S)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
CID 134930593
(2R)-2-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
CID 134931438
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid?
The IUPAC name of (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid (CID 11248466) is (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid.
What is the SMILES notation for (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid?
The canonical SMILES for (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid is C[C@@H](C[C@H](C)COC1CCCCO1)C[C@H](C)C[C@H](C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid?
The InChIKey is MDHRLVSOFOYWLU-RSDYLRCWSA-N. The full InChI is InChI=1S/C26H52O5Si/c1-19(15-21(3)18-30-25-12-10-11-13-29-25)14-20(2)16-22(4)23(17-24(27)28)31-32(8,9)26(5,6)7/h19-23,25H,10-18H2,1-9H3,(H,27,28)/t19-,20+,21+,22+,23+,25?/m1/s1.
What are the key properties of (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid?
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid has a molecular weight of 472.78 g/mol, XLogP of 7.11, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid is sourced from PubChem (CID 11248466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).