[(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate

C32H42Cl8O3Si — CID 46915081

IUPAC[(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate
SMILESC[C@H](Cl)[C@H](Cl)[C@@H](OC(=O)C(Cl)(Cl)Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H42Cl8O3Si/c1-22(33)26(35)29(43-30(41)32(38,39)40)28(37)27(36)25(34)20-14-6-5-7-15-21-42-44(31(2,3)4,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h8-13,16-19,22,25-29H,5-7,14-15,20-21H2,1-4H3/t22-,25+,26-,27-,28+,29+/m0/s1
InChIKeyZMLVOAMOANWRQC-MGAQRHNNSA-N
MW786.40 g/mol
LogP10.24
Rot. Bonds17

About [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate

[(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate (PubChem CID 46915081) has the molecular formula C32H42Cl8O3Si and a molecular weight of 786.40 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate
PubChem CID46915081
Molecular FormulaC32H42Cl8O3Si
Molecular Weight786.40 g/mol
Exact Mass782.04
IUPAC Name[(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate
SMILESC[C@H](Cl)[C@H](Cl)[C@@H](OC(=O)C(Cl)(Cl)Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H42Cl8O3Si/c1-22(33)26(35)29(43-30(41)32(38,39)40)28(37)27(36)25(34)20-14-6-5-7-15-21-42-44(31(2,3)4,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h8-13,16-19,22,25-29H,5-7,14-15,20-21H2,1-4H3/t22-,25+,26-,27-,28+,29+/m0/s1
InChIKeyZMLVOAMOANWRQC-MGAQRHNNSA-N
XLogP10.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.40
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate with MolForge

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Related Compounds

(E,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-5,6,7-trichlorotetradec-2-en-4-ol
CID 46915467
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(1R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(5R)-5-methyl-2H-furan-5-yl]pentan-1-ol
CID 10002494
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene
CID 160977015
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate?
The IUPAC name of [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate (CID 46915081) is [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate is C[C@H](Cl)[C@H](Cl)[C@@H](OC(=O)C(Cl)(Cl)Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate?
The InChIKey is ZMLVOAMOANWRQC-MGAQRHNNSA-N. The full InChI is InChI=1S/C32H42Cl8O3Si/c1-22(33)26(35)29(43-30(41)32(38,39)40)28(37)27(36)25(34)20-14-6-5-7-15-21-42-44(31(2,3)4,23-16-10-8-11-17-23)24-18-12-9-13-19-24/h8-13,16-19,22,25-29H,5-7,14-15,20-21H2,1-4H3/t22-,25+,26-,27-,28+,29+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate?
[(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate has a molecular weight of 786.40 g/mol, XLogP of 10.24, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S,7R)-14-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7-pentachlorotetradecan-4-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 46915081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).