(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol

C36H73IO9Si2 — CID 91203678

IUPAC(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol
SMILESCOC[C@H](O)C[C@H]1O[C@@](OC)([C@H](O)[C@@H](O)C[C@H](OC)[C@H](CCCC=C(C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H73IO9Si2/c1-24(37)19-17-18-20-29(45-47(13,14)34(4,5)6)31(42-11)22-28(39)33(40)36(43-12)26(3)32(46-48(15,16)35(7,8)9)25(2)30(44-36)21-27(38)23-41-10/h19,25-33,38-40H,17-18,20-23H2,1-16H3/t25-,26+,27+,28-,29-,30+,31-,32-,33+,36+/m0/s1
InChIKeyXYKAJRFGVSETGA-ISDHFUJJSA-N
MW833.05 g/mol
LogP7.81
Rot. Bonds19

About (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol

(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol (PubChem CID 91203678) has the molecular formula C36H73IO9Si2 and a molecular weight of 833.05 g/mol. Its IUPAC name is (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol
PubChem CID91203678
Molecular FormulaC36H73IO9Si2
Molecular Weight833.05 g/mol
Exact Mass832.38
IUPAC Name(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol
SMILESCOC[C@H](O)C[C@H]1O[C@@](OC)([C@H](O)[C@@H](O)C[C@H](OC)[C@H](CCCC=C(C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H73IO9Si2/c1-24(37)19-17-18-20-29(45-47(13,14)34(4,5)6)31(42-11)22-28(39)33(40)36(43-12)26(3)32(46-48(15,16)35(7,8)9)25(2)30(44-36)21-27(38)23-41-10/h19,25-33,38-40H,17-18,20-23H2,1-16H3/t25-,26+,27+,28-,29-,30+,31-,32-,33+,36+/m0/s1
InChIKeyXYKAJRFGVSETGA-ISDHFUJJSA-N
XLogP7.81
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 57.81
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682600
2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682666
2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682749
2-[(2S,3S,4R)-2-[(E)-12-(1,1-dimethylsilinan-4-yl)-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682798
(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one
CID 134942070
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
CID 138977253
(4S,5R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 60090933
(E,1R,2S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol
CID 60090947
(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 90723115
(E,1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol
CID 140473274
(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 140473278

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol?
The IUPAC name of (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol (CID 91203678) is (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol.
What is the SMILES notation for (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol?
The canonical SMILES for (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol is COC[C@H](O)C[C@H]1O[C@@](OC)([C@H](O)[C@@H](O)C[C@H](OC)[C@H](CCCC=C(C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol?
The InChIKey is XYKAJRFGVSETGA-ISDHFUJJSA-N. The full InChI is InChI=1S/C36H73IO9Si2/c1-24(37)19-17-18-20-29(45-47(13,14)34(4,5)6)31(42-11)22-28(39)33(40)36(43-12)26(3)32(46-48(15,16)35(7,8)9)25(2)30(44-36)21-27(38)23-41-10/h19,25-33,38-40H,17-18,20-23H2,1-16H3/t25-,26+,27+,28-,29-,30+,31-,32-,33+,36+/m0/s1.
What are the key properties of (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol?
(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol has a molecular weight of 833.05 g/mol, XLogP of 7.81, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-10-iodo-4-methoxyundec-9-ene-1,2-diol is sourced from PubChem (CID 91203678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).