2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate

C53H103NO11Si5 — CID 56649964

IUPAC2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate
SMILESCO[C@H](NC(=O)OCC[Si](C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCOCC[Si](C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O2)O1
InChIInChI=1S/C53H103NO11Si5/c1-36-38-31-40(62-48(55)46(38)42(64-69(23,24)51(6,7)8)32-39(36)60-35-58-27-29-66(15,16)17)37(2)41(63-68(21,22)50(3,4)5)33-44-53(12,13)45(65-70(25,26)52(9,10)11)34-43(61-44)47(57-14)54-49(56)59-28-30-67(18,19)20/h32,37,40-41,43-45,47H,27-31,33-35H2,1-26H3,(H,54,56)/t37-,40+,41-,43-,44+,45+,47-/m0/s1
InChIKeyMKSAGHPTEGBSNP-UJRCFLMBSA-N
MW1070.83 g/mol
LogP14.18
Rot. Bonds22

About 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate

2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate (PubChem CID 56649964) has the molecular formula C53H103NO11Si5 and a molecular weight of 1070.83 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate
PubChem CID56649964
Molecular FormulaC53H103NO11Si5
Molecular Weight1070.83 g/mol
Exact Mass1069.64
IUPAC Name2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate
SMILESCO[C@H](NC(=O)OCC[Si](C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCOCC[Si](C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O2)O1
InChIInChI=1S/C53H103NO11Si5/c1-36-38-31-40(62-48(55)46(38)42(64-69(23,24)51(6,7)8)32-39(36)60-35-58-27-29-66(15,16)17)37(2)41(63-68(21,22)50(3,4)5)33-44-53(12,13)45(65-70(25,26)52(9,10)11)34-43(61-44)47(57-14)54-49(56)59-28-30-67(18,19)20/h32,37,40-41,43-45,47H,27-31,33-35H2,1-26H3,(H,54,56)/t37-,40+,41-,43-,44+,45+,47-/m0/s1
InChIKeyMKSAGHPTEGBSNP-UJRCFLMBSA-N
XLogP14.18
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.83
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate (CID 56649964) is 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate is CO[C@H](NC(=O)OCC[Si](C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCOCC[Si](C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c3C(=O)O2)O1.
What is the InChIKey of 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate?
The InChIKey is MKSAGHPTEGBSNP-UJRCFLMBSA-N. The full InChI is InChI=1S/C53H103NO11Si5/c1-36-38-31-40(62-48(55)46(38)42(64-69(23,24)51(6,7)8)32-39(36)60-35-58-27-29-66(15,16)17)37(2)41(63-68(21,22)50(3,4)5)33-44-53(12,13)45(65-70(25,26)52(9,10)11)34-43(61-44)47(57-14)54-49(56)59-28-30-67(18,19)20/h32,37,40-41,43-45,47H,27-31,33-35H2,1-26H3,(H,54,56)/t37-,40+,41-,43-,44+,45+,47-/m0/s1.
What are the key properties of 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate?
2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate has a molecular weight of 1070.83 g/mol, XLogP of 14.18, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate is sourced from PubChem (CID 56649964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).