(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

C36H59NO8Si — CID 10818120

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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC1(C)O[C@@H](C[C@@]2(C#N)C[C@@H](CO)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/C36H59NO8Si/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(25-37)22-32(23-38)43-35(6,7)45-36/h10-14,27-32,38H,15-24H2,1-9H3/t27-,28+,29+,30+,31-,32+,36+/m1/s1
InChIKeyPFVFAYMGNDHFJH-VSYQZNMBSA-N
MW661.95 g/mol
LogP7.02
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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 10818120) has the molecular formula C36H59NO8Si and a molecular weight of 661.95 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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
PubChem CID10818120
Molecular FormulaC36H59NO8Si
Molecular Weight661.95 g/mol
Exact Mass661.40
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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC1(C)O[C@@H](C[C@@]2(C#N)C[C@@H](CO)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/C36H59NO8Si/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(25-37)22-32(23-38)43-35(6,7)45-36/h10-14,27-32,38H,15-24H2,1-9H3/t27-,28+,29+,30+,31-,32+,36+/m1/s1
InChIKeyPFVFAYMGNDHFJH-VSYQZNMBSA-N
XLogP7.02
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.95
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(hydroxymethyl)-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-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 10605220
(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
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
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
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
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
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,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]methyl]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
CID 10653386

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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 10818120) 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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile is CC1(C)O[C@@H](C[C@@]2(C#N)C[C@@H](CO)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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The InChIKey is PFVFAYMGNDHFJH-VSYQZNMBSA-N. The full InChI is InChI=1S/C36H59NO8Si/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(25-37)22-32(23-38)43-35(6,7)45-36/h10-14,27-32,38H,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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 661.95 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 10818120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).