tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane

C31H61IO5Si2 — CID 101430405

IUPACtert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane
SMILESC/C=C/[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@H](CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H61IO5Si2/c1-15-16-23(2)19-24(3)28(34-22-33-17-18-38(10,11)12)26-21-35-31(8,9)36-29(26)25(4)27(20-32)37-39(13,14)30(5,6)7/h15-16,19,23,25-29H,17-18,20-22H2,1-14H3/b16-15+,24-19+/t23-,25+,26+,27-,28+,29-/m0/s1
InChIKeyNARIHCWOUTXTGW-WBRIOSKGSA-N
MW696.90 g/mol
LogP9.07
Rot. Bonds15

About tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane

tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane (PubChem CID 101430405) has the molecular formula C31H61IO5Si2 and a molecular weight of 696.90 g/mol. Its IUPAC name is tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane
PubChem CID101430405
Molecular FormulaC31H61IO5Si2
Molecular Weight696.90 g/mol
Exact Mass696.31
IUPAC Nametert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane
SMILESC/C=C/[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@H](CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H61IO5Si2/c1-15-16-23(2)19-24(3)28(34-22-33-17-18-38(10,11)12)26-21-35-31(8,9)36-29(26)25(4)27(20-32)37-39(13,14)30(5,6)7/h15-16,19,23,25-29H,17-18,20-22H2,1-14H3/b16-15+,24-19+/t23-,25+,26+,27-,28+,29-/m0/s1
InChIKeyNARIHCWOUTXTGW-WBRIOSKGSA-N
XLogP9.07
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134864606
tert-butyl-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 56589789
(4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11103628
2-[[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5R)-5-(2-methoxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]methoxy]ethyl-trimethylsilane
CID 15663110
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 46933569
(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid
CID 23629339
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 101484701
(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 174046507
methyl N-[4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-en-2-yl]-N-ethylcarbamate
CID 135012782

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane (CID 101430405) is tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane is C/C=C/[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@H](CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane?
The InChIKey is NARIHCWOUTXTGW-WBRIOSKGSA-N. The full InChI is InChI=1S/C31H61IO5Si2/c1-15-16-23(2)19-24(3)28(34-22-33-17-18-38(10,11)12)26-21-35-31(8,9)36-29(26)25(4)27(20-32)37-39(13,14)30(5,6)7/h15-16,19,23,25-29H,17-18,20-22H2,1-14H3/b16-15+,24-19+/t23-,25+,26+,27-,28+,29-/m0/s1.
What are the key properties of tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane has a molecular weight of 696.90 g/mol, XLogP of 9.07, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S)-3-[(4S,5S)-5-[(1S,2E,4S,5E)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-iodobutan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 101430405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).