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

C35H67IO7Si2 — CID 140519459

IUPACtert-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
SMILESCOCO[C@@H]([C@@H](C)C#C[C@H](C[C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC)[C@@H](C)/C=C(/C)I
InChIInChI=1S/C35H67IO7Si2/c1-24(31(40-23-38-13)25(2)20-26(3)36)18-19-29(39-22-37-12)21-30-27(4)32(42-44(14,15)34(6,7)8)28(5)33(41-30)43-45(16,17)35(9,10)11/h20,24-25,27-33H,21-23H2,1-17H3/b26-20-/t24-,25-,27-,28+,29+,30-,31-,32-,33+/m0/s1
InChIKeyMHSVDTJSJMYLLX-UKAHQFJESA-N
MW782.99 g/mol
LogP9.38
Rot. Bonds15

About 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

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 (PubChem CID 140519459) has the molecular formula C35H67IO7Si2 and a molecular weight of 782.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140519459
Molecular FormulaC35H67IO7Si2
Molecular Weight782.99 g/mol
Exact Mass782.35
IUPAC Nametert-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
SMILESCOCO[C@@H]([C@@H](C)C#C[C@H](C[C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC)[C@@H](C)/C=C(/C)I
InChIInChI=1S/C35H67IO7Si2/c1-24(31(40-23-38-13)25(2)20-26(3)36)18-19-29(39-22-37-12)21-30-27(4)32(42-44(14,15)34(6,7)8)28(5)33(41-30)43-45(16,17)35(9,10)11/h20,24-25,27-33H,21-23H2,1-17H3/b26-20-/t24-,25-,27-,28+,29+,30-,31-,32-,33+/m0/s1
InChIKeyMHSVDTJSJMYLLX-UKAHQFJESA-N
XLogP9.38
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(2R,3R,4S,6Z,8S,9S,10S,11Z,13S)-14-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9,13-bis(methoxymethoxy)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyltetradeca-6,11-dien-3-yl]oxy-tert-butyl-dimethylsilane
CID 146028414
(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
(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
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
(3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2R,4S,5S)-4-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]oxymethyl]-5,6-dimethyloxan-3-ol
CID 91006613
(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one
CID 11457090
tert-butyl-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-5-methoxyoxolan-3-yl]oxy-dimethylsilane
CID 11677769
S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate
CID 58761784
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]acetate
CID 10793095
N-[(2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 23636276
[(2S,3R,4S,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 57337579
[(Z,2R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-enyl]-triphenylphosphanium
CID 11158546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@@H]([C@@H](C)C#C[C@H](C[C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC)[C@@H](C)/C=C(/C)I.
What is the InChIKey of 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?
The InChIKey is MHSVDTJSJMYLLX-UKAHQFJESA-N. The full InChI is InChI=1S/C35H67IO7Si2/c1-24(31(40-23-38-13)25(2)20-26(3)36)18-19-29(39-22-37-12)21-30-27(4)32(42-44(14,15)34(6,7)8)28(5)33(41-30)43-45(16,17)35(9,10)11/h20,24-25,27-33H,21-23H2,1-17H3/b26-20-/t24-,25-,27-,28+,29+,30-,31-,32-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 782.99 g/mol, XLogP of 9.38, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140519459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).