[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane

C43H85IO7Si3 — CID 11468705

IUPAC[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane
SMILESC=CC[C@@H](O[Si](C)(C)C)[C@@]1(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CCC(COCOC)=C[C@@H]1[C@@H]1OC(C)(C)O[C@H]([C@H](C)CI)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C43H85IO7Si3/c1-20-21-38(50-52(14,15)16)43(25-33(8)35(10)27-47-54(30(2)3,31(4)5)32(6)7)23-22-36(28-46-29-45-13)24-37(43)40-41(51-53(17,18)19)39(34(9)26-44)48-42(11,12)49-40/h20,24,30-35,37-41H,1,21-23,25-29H2,2-19H3/t33-,34+,35-,37+,38+,39+,40-,41+,43+/m0/s1
InChIKeyITYATNYXLVHQLL-ZPUXVQSTSA-N
MW925.31 g/mol
LogP12.39
Rot. Bonds23

About [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane

[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane (PubChem CID 11468705) has the molecular formula C43H85IO7Si3 and a molecular weight of 925.31 g/mol. Its IUPAC name is [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane.

Molecular Properties

Compound Name[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane
PubChem CID11468705
Molecular FormulaC43H85IO7Si3
Molecular Weight925.31 g/mol
Exact Mass924.46
IUPAC Name[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane
SMILESC=CC[C@@H](O[Si](C)(C)C)[C@@]1(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CCC(COCOC)=C[C@@H]1[C@@H]1OC(C)(C)O[C@H]([C@H](C)CI)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C43H85IO7Si3/c1-20-21-38(50-52(14,15)16)43(25-33(8)35(10)27-47-54(30(2)3,31(4)5)32(6)7)23-22-36(28-46-29-45-13)24-37(43)40-41(51-53(17,18)19)39(34(9)26-44)48-42(11,12)49-40/h20,24,30-35,37-41H,1,21-23,25-29H2,2-19H3/t33-,34+,35-,37+,38+,39+,40-,41+,43+/m0/s1
InChIKeyITYATNYXLVHQLL-ZPUXVQSTSA-N
XLogP12.39
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.31
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(1S,2E,4E,7R,8Z,10E)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenoxy]-dimethylsilane
CID 145782104
[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane
CID 11250772
tert-butyl-[[(1R,2S)-2-[(4S,5S,6R)-2,2-dimethyl-6-prop-1-en-2-yl-5-triethylsilyloxy-1,3-dioxan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]methoxy]-dimethylsilane
CID 11354872
tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
CID 11400599
triethyl-[[(1R,3R,4R,7E,11S,12S,13R)-3,4,7,11-tetramethyl-13-trimethylsilyloxy-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-dien-12-yl]oxy]silane
CID 11409826
tert-butyl-[(1R,2E,4E,7R,8Z,10E)-1-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenoxy]-dimethylsilane
CID 11445544
tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
CID 11446143
triethyl-[[(1R,3R,4R,7Z,11S,12S,13R)-3,4,7,11-tetramethyl-13-trimethylsilyloxy-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-dien-12-yl]oxy]silane
CID 23232473
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
CID 23629185
tert-butyl-[(2S,3R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3Z,5S,6S,7S,8Z)-9-iodo-2,6-bis(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-4-yl]oxy-dimethylsilane
CID 24857986
triethyl-[(E,2S,3S,4S)-2-[(2S,3R,4R,6R,8S,9S,11S)-8-[(Z,2R,3S,4S)-6-iodo-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-2-yl]-4,6-dimethyloct-6-en-3-yl]oxysilane
CID 25185092
tert-butyl-[(E)-5-[(4S,5R)-5-[(2R,4S,5S,6R)-6-[(E)-3-[(1R,3S,4R,5R,7S)-7-[(E)-2-iodoethenyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]prop-2-enyl]-4-(methoxymethoxy)-5-methyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoxy]-dimethylsilane
CID 44248598

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane?
The IUPAC name of [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane (CID 11468705) is [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane.
What is the SMILES notation for [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane?
The canonical SMILES for [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane is C=CC[C@@H](O[Si](C)(C)C)[C@@]1(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CCC(COCOC)=C[C@@H]1[C@@H]1OC(C)(C)O[C@H]([C@H](C)CI)[C@H]1O[Si](C)(C)C.
What is the InChIKey of [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane?
The InChIKey is ITYATNYXLVHQLL-ZPUXVQSTSA-N. The full InChI is InChI=1S/C43H85IO7Si3/c1-20-21-38(50-52(14,15)16)43(25-33(8)35(10)27-47-54(30(2)3,31(4)5)32(6)7)23-22-36(28-46-29-45-13)24-37(43)40-41(51-53(17,18)19)39(34(9)26-44)48-42(11,12)49-40/h20,24,30-35,37-41H,1,21-23,25-29H2,2-19H3/t33-,34+,35-,37+,38+,39+,40-,41+,43+/m0/s1.
What are the key properties of [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane?
[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane has a molecular weight of 925.31 g/mol, XLogP of 12.39, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane is sourced from PubChem (CID 11468705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).