(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol

C52H102O7S2Si4 — CID 25105597

IUPAC(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H](C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C1(C(C)(C)COCc2ccccc2)SCCCS1)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H102O7S2Si4/c1-21-64(22-2,23-3)59-47(37-48(56-40-54-32-35-62(16,17)18)44(10)58-63(19,20)50(11,12)13)36-46(30-31-57-65(41(4)5,42(6)7)43(8)9)49(53)52(60-33-27-34-61-52)51(14,15)39-55-38-45-28-25-24-26-29-45/h24-26,28-30,41-44,47-49,53H,21-23,27,31-40H2,1-20H3/b46-30+/t44-,47+,48-,49+/m1/s1
InChIKeyPLBLEYLOEODCTB-LSQPAPFOSA-N
MW1015.86 g/mol
LogP15.55
Rot. Bonds31

About (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol

(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol (PubChem CID 25105597) has the molecular formula C52H102O7S2Si4 and a molecular weight of 1015.86 g/mol. Its IUPAC name is (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol.

Molecular Properties

Compound Name(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
PubChem CID25105597
Molecular FormulaC52H102O7S2Si4
Molecular Weight1015.86 g/mol
Exact Mass1014.61
IUPAC Name(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H](C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C1(C(C)(C)COCc2ccccc2)SCCCS1)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H102O7S2Si4/c1-21-64(22-2,23-3)59-47(37-48(56-40-54-32-35-62(16,17)18)44(10)58-63(19,20)50(11,12)13)36-46(30-31-57-65(41(4)5,42(6)7)43(8)9)49(53)52(60-33-27-34-61-52)51(14,15)39-55-38-45-28-25-24-26-29-45/h24-26,28-30,41-44,47-49,53H,21-23,27,31-40H2,1-20H3/b46-30+/t44-,47+,48-,49+/m1/s1
InChIKeyPLBLEYLOEODCTB-LSQPAPFOSA-N
XLogP15.55
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.86
LogP ≤ 515.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol with MolForge

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Related Compounds

(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol
CID 11176119
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol
CID 24850809
(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)non-2-ene-1,5-diol
CID 25105532
(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
CID 25105533
(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
CID 25105598
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 25135555

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol?
The IUPAC name of (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol (CID 25105597) is (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol.
What is the SMILES notation for (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol?
The canonical SMILES for (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol is CC[Si](CC)(CC)O[C@@H](C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C1(C(C)(C)COCc2ccccc2)SCCCS1)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol?
The InChIKey is PLBLEYLOEODCTB-LSQPAPFOSA-N. The full InChI is InChI=1S/C52H102O7S2Si4/c1-21-64(22-2,23-3)59-47(37-48(56-40-54-32-35-62(16,17)18)44(10)58-63(19,20)50(11,12)13)36-46(30-31-57-65(41(4)5,42(6)7)43(8)9)49(53)52(60-33-27-34-61-52)51(14,15)39-55-38-45-28-25-24-26-29-45/h24-26,28-30,41-44,47-49,53H,21-23,27,31-40H2,1-20H3/b46-30+/t44-,47+,48-,49+/m1/s1.
What are the key properties of (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol?
(1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol has a molecular weight of 1015.86 g/mol, XLogP of 15.55, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol is sourced from PubChem (CID 25105597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).