(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]-9-iodo-4-methoxydec-8-ene-1,2-diol

C35H71IO9Si2 — CID 11320369

IUPAC(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]-9-iodo-4-methoxydec-8-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](CC/C=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/C35H71IO9Si2/c1-23(36)18-17-19-28(44-46(13,14)33(4,5)6)30(41-11)21-27(38)32(39)35(42-12)25(3)31(45-47(15,16)34(7,8)9)24(2)29(43-35)20-26(37)22-40-10/h18,24-32,37-39H,17,19-22H2,1-16H3/b23-18+/t24-,25+,26+,27-,28-,29+,30-,31-,32+,35+/m0/s1
InChIKeyAGPHMGCYGDKIIA-HZCIOVOCSA-N
MW819.02 g/mol
LogP7.42
Rot. Bonds18

About (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]-9-iodo-4-methoxydec-8-ene-1,2-diol

(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]-9-iodo-4-methoxydec-8-ene-1,2-diol (PubChem CID 11320369) has the molecular formula C35H71IO9Si2 and a molecular weight of 819.02 g/mol. Its IUPAC name is (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]-9-iodo-4-methoxydec-8-ene-1,2-diol.

Molecular Properties

Compound Name(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]-9-iodo-4-methoxydec-8-ene-1,2-diol
PubChem CID11320369
Molecular FormulaC35H71IO9Si2
Molecular Weight819.02 g/mol
Exact Mass818.37
IUPAC Name(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]-9-iodo-4-methoxydec-8-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](CC/C=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/C35H71IO9Si2/c1-23(36)18-17-19-28(44-46(13,14)33(4,5)6)30(41-11)21-27(38)32(39)35(42-12)25(3)31(45-47(15,16)34(7,8)9)24(2)29(43-35)20-26(37)22-40-10/h18,24-32,37-39H,17,19-22H2,1-16H3/b23-18+/t24-,25+,26+,27-,28-,29+,30-,31-,32+,35+/m0/s1
InChIKeyAGPHMGCYGDKIIA-HZCIOVOCSA-N
XLogP7.42
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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]-9-iodo-4-methoxydec-8-ene-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

(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-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one
CID 101272740
[(E,1R,2S,4S,5S)-1-acetyloxy-1-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-hydroxy-4-methoxy-9-tributylstannyldec-8-en-2-yl] acetate
CID 11400512
(2E,4E,6E,8R,10E,12E,16S,17S,19S,20R)-20-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-16,19,20-trihydroxy-17-methoxy-9-[(2R,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-2,4,6,8,12-pentamethylicosa-2,4,6,10,12-pentaenoic acid
CID 177420267
2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 11285023
methyl 2-[(2R,3S,4S,5R,6S)-6-[(E,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhept-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088970
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
(2R)-1-[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]-3-phenylmethoxypropan-2-ol
CID 11453443
(3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylheptan-3-ol
CID 58012730
tert-butyl-[(2R,3R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,2S,5S,6R,7S)-9-iodo-2,6-bis(methoxymethoxy)-5,7-dimethyldec-8-en-3-ynyl]-3,5-dimethyloxan-4-yl]oxy-dimethylsilane
CID 140519459
(2S,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-2-[(E,4S)-4-methoxy-5-phenylmethoxypent-1-enyl]-3,5-dimethyloxan-4-ol
CID 11376494
(5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,5,8-trimethylnonan-2-ol
CID 132501473
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal;(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3Z,5S,6S,7S,8Z)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodo-6-(methoxymethoxy)-5,7-dimethyldeca-3,8-dienyl]-3,5-dimethyloxan-2-one;iodo-[(Z,2R,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enyl]-triphenyl-λ5-phosphane
CID 157452847

Frequently Asked Questions

What is the IUPAC name of (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]-9-iodo-4-methoxydec-8-ene-1,2-diol?
The IUPAC name of (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]-9-iodo-4-methoxydec-8-ene-1,2-diol (CID 11320369) is (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]-9-iodo-4-methoxydec-8-ene-1,2-diol.
What is the SMILES notation for (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]-9-iodo-4-methoxydec-8-ene-1,2-diol?
The canonical SMILES for (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]-9-iodo-4-methoxydec-8-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](CC/C=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 (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]-9-iodo-4-methoxydec-8-ene-1,2-diol?
The InChIKey is AGPHMGCYGDKIIA-HZCIOVOCSA-N. The full InChI is InChI=1S/C35H71IO9Si2/c1-23(36)18-17-19-28(44-46(13,14)33(4,5)6)30(41-11)21-27(38)32(39)35(42-12)25(3)31(45-47(15,16)34(7,8)9)24(2)29(43-35)20-26(37)22-40-10/h18,24-32,37-39H,17,19-22H2,1-16H3/b23-18+/t24-,25+,26+,27-,28-,29+,30-,31-,32+,35+/m0/s1.
What are the key properties of (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]-9-iodo-4-methoxydec-8-ene-1,2-diol?
(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]-9-iodo-4-methoxydec-8-ene-1,2-diol has a molecular weight of 819.02 g/mol, XLogP of 7.42, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-9-iodo-4-methoxydec-8-ene-1,2-diol is sourced from PubChem (CID 11320369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).