tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate

C37H60O4Si — CID 11365406

IUPACtert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)CCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H60O4Si/c1-36(2,3)41-35(39)31-32(38)25-19-15-13-11-9-7-8-10-12-14-16-24-30-40-42(37(4,5)6,33-26-20-17-21-27-33)34-28-22-18-23-29-34/h17-18,20-23,26-29,32,38H,7-16,19,24-25,30-31H2,1-6H3/t32-/m1/s1
InChIKeyRCTLGQAYCUAZJG-JGCGQSQUSA-N
MW596.97 g/mol
LogP8.73
Rot. Bonds20

About tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate

tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate (PubChem CID 11365406) has the molecular formula C37H60O4Si and a molecular weight of 596.97 g/mol. Its IUPAC name is tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate.

Molecular Properties

Compound Nametert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
PubChem CID11365406
Molecular FormulaC37H60O4Si
Molecular Weight596.97 g/mol
Exact Mass596.43
IUPAC Nametert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)CCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H60O4Si/c1-36(2,3)41-35(39)31-32(38)25-19-15-13-11-9-7-8-10-12-14-16-24-30-40-42(37(4,5)6,33-26-20-17-21-27-33)34-28-22-18-23-29-34/h17-18,20-23,26-29,32,38H,7-16,19,24-25,30-31H2,1-6H3/t32-/m1/s1
InChIKeyRCTLGQAYCUAZJG-JGCGQSQUSA-N
XLogP8.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.97
LogP ≤ 58.73
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

tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane
CID 91123549
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane
CID 90846905
(3R)-1-[tert-butyl(diphenyl)silyl]oxytetradecan-3-ol
CID 10096198
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]propanoate
CID 11028378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate?
The IUPAC name of tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate (CID 11365406) is tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate.
What is the SMILES notation for tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate?
The canonical SMILES for tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate is CC(C)(C)OC(=O)C[C@H](O)CCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate?
The InChIKey is RCTLGQAYCUAZJG-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H60O4Si/c1-36(2,3)41-35(39)31-32(38)25-19-15-13-11-9-7-8-10-12-14-16-24-30-40-42(37(4,5)6,33-26-20-17-21-27-33)34-28-22-18-23-29-34/h17-18,20-23,26-29,32,38H,7-16,19,24-25,30-31H2,1-6H3/t32-/m1/s1.
What are the key properties of tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate?
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate has a molecular weight of 596.97 g/mol, XLogP of 8.73, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate is sourced from PubChem (CID 11365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).