(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile

C36H58INO7Si — CID 10605220

IUPAC(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC1(C)O[C@@H](C[C@@]2(C#N)C[C@@H](CI)OC(C)(C)O2)C[C@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCOCc3ccccc3)O2)O1
InChIInChI=1S/C36H58INO7Si/c1-33(2,3)46(8,9)44-30-17-27(15-16-39-24-26-13-11-10-12-14-26)40-28(19-30)18-29-20-31(42-34(4,5)41-29)21-36(25-38)22-32(23-37)43-35(6,7)45-36/h10-14,27-32H,15-24H2,1-9H3/t27-,28+,29+,30+,31-,32+,36+/m1/s1
InChIKeyXOXMFOCOWQFBKF-VSYQZNMBSA-N
MW771.85 g/mol
LogP8.46
Rot. Bonds12

About (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile

(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 10605220) has the molecular formula C36H58INO7Si and a molecular weight of 771.85 g/mol. Its IUPAC name is (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
PubChem CID10605220
Molecular FormulaC36H58INO7Si
Molecular Weight771.85 g/mol
Exact Mass771.30
IUPAC Name(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC1(C)O[C@@H](C[C@@]2(C#N)C[C@@H](CI)OC(C)(C)O2)C[C@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCOCc3ccccc3)O2)O1
InChIInChI=1S/C36H58INO7Si/c1-33(2,3)46(8,9)44-30-17-27(15-16-39-24-26-13-11-10-12-14-26)40-28(19-30)18-29-20-31(42-34(4,5)41-29)21-36(25-38)22-32(23-37)43-35(6,7)45-36/h10-14,27-32H,15-24H2,1-9H3/t27-,28+,29+,30+,31-,32+,36+/m1/s1
InChIKeyXOXMFOCOWQFBKF-VSYQZNMBSA-N
XLogP8.46
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'iodine', 'substructure': 'N/A'}

Analyze (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile with MolForge

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Related Compounds

(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 10818120
(4R,6S)-6-[[(4R,6S)-4-cyano-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbonitrile
CID 11114467
(4R,6S)-6-[(2S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-phenylmethoxyoctyl]-4-[[(4S,6R)-6-cyano-6-[[(4R,6R)-6-[[4-[[(4S,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11083715
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
(2R,4R,6R)-2-(iodomethyl)-4-(methoxymethoxy)-6-(2-phenylmethoxyethyl)oxane
CID 50915847
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
N-[2-[(4R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethylidene]hydroxylamine
CID 134970408
tert-butyl-[(3R,6S)-2-methoxy-4-methylidene-6-(2-phenylmethoxyethyl)oxan-3-yl]oxy-dimethylsilane
CID 102400006
(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11155091

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 10605220) is (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile is CC1(C)O[C@@H](C[C@@]2(C#N)C[C@@H](CI)OC(C)(C)O2)C[C@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCOCc3ccccc3)O2)O1.
What is the InChIKey of (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The InChIKey is XOXMFOCOWQFBKF-VSYQZNMBSA-N. The full InChI is InChI=1S/C36H58INO7Si/c1-33(2,3)46(8,9)44-30-17-27(15-16-39-24-26-13-11-10-12-14-26)40-28(19-30)18-29-20-31(42-34(4,5)41-29)21-36(25-38)22-32(23-37)43-35(6,7)45-36/h10-14,27-32H,15-24H2,1-9H3/t27-,28+,29+,30+,31-,32+,36+/m1/s1.
What are the key properties of (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 771.85 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 10605220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).