(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol

C44H62O7S2Si — CID 134970302

IUPAC(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
SMILESCC1(C)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](CC2([C@@H](O)[C@H]3C[C@@H](COCc4ccccc4)OC(C)(C)O3)SCCCS2)O1
InChIInChI=1S/C44H62O7S2Si/c1-41(2,3)54(37-20-13-9-14-21-37,38-22-15-10-16-23-38)47-25-24-34-28-35(49-42(4,5)48-34)30-44(52-26-17-27-53-44)40(45)39-29-36(50-43(6,7)51-39)32-46-31-33-18-11-8-12-19-33/h8-16,18-23,34-36,39-40,45H,17,24-32H2,1-7H3/t34-,35-,36-,39+,40-/m0/s1
InChIKeyZMAWUIOFKDWCJM-ZOCWVVCYSA-N
MW795.19 g/mol
LogP8.31
Rot. Bonds14

About (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol

(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol (PubChem CID 134970302) has the molecular formula C44H62O7S2Si and a molecular weight of 795.19 g/mol. Its IUPAC name is (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol.

Molecular Properties

Compound Name(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
PubChem CID134970302
Molecular FormulaC44H62O7S2Si
Molecular Weight795.19 g/mol
Exact Mass794.37
IUPAC Name(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
SMILESCC1(C)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](CC2([C@@H](O)[C@H]3C[C@@H](COCc4ccccc4)OC(C)(C)O3)SCCCS2)O1
InChIInChI=1S/C44H62O7S2Si/c1-41(2,3)54(37-20-13-9-14-21-37,38-22-15-10-16-23-38)47-25-24-34-28-35(49-42(4,5)48-34)30-44(52-26-17-27-53-44)40(45)39-29-36(50-43(6,7)51-39)32-46-31-33-18-11-8-12-19-33/h8-16,18-23,34-36,39-40,45H,17,24-32H2,1-7H3/t34-,35-,36-,39+,40-/m0/s1
InChIKeyZMAWUIOFKDWCJM-ZOCWVVCYSA-N
XLogP8.31
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.19
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol with MolForge

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Related Compounds

tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-1-ol
CID 42600017
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
[(2R,4Z,6S)-6-[[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-2-yl]-1,3-dithian-2-yl]methyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]oxan-2-yl]methanol
CID 11320745
(Z,8R)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]non-2-ene-1,4-diol
CID 11226216
(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)oxiran-2-yl]propan-1-ol
CID 11752701
(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843
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

Frequently Asked Questions

What is the IUPAC name of (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol?
The IUPAC name of (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol (CID 134970302) is (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol.
What is the SMILES notation for (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol?
The canonical SMILES for (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol is CC1(C)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](CC2([C@@H](O)[C@H]3C[C@@H](COCc4ccccc4)OC(C)(C)O3)SCCCS2)O1.
What is the InChIKey of (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol?
The InChIKey is ZMAWUIOFKDWCJM-ZOCWVVCYSA-N. The full InChI is InChI=1S/C44H62O7S2Si/c1-41(2,3)54(37-20-13-9-14-21-37,38-22-15-10-16-23-38)47-25-24-34-28-35(49-42(4,5)48-34)30-44(52-26-17-27-53-44)40(45)39-29-36(50-43(6,7)51-39)32-46-31-33-18-11-8-12-19-33/h8-16,18-23,34-36,39-40,45H,17,24-32H2,1-7H3/t34-,35-,36-,39+,40-/m0/s1.
What are the key properties of (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol?
(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol has a molecular weight of 795.19 g/mol, XLogP of 8.31, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol is sourced from PubChem (CID 134970302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).