(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol

C28H56O7Si — CID 53473906

IUPAC(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
SMILESC[C@@H]1[C@H]([C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H56O7Si/c1-16(20(5)35-36(13,14)26(6,7)8)24-19(4)25(34-28(11,12)33-24)18(3)22(29)17(2)23(30)21-15-31-27(9,10)32-21/h16-25,29-30H,15H2,1-14H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25+/m0/s1
InChIKeyWINHJRPIWUDQNP-YTRMOYJMSA-N
MW532.84 g/mol
LogP5.33
Rot. Bonds9

About (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol

(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol (PubChem CID 53473906) has the molecular formula C28H56O7Si and a molecular weight of 532.84 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
PubChem CID53473906
Molecular FormulaC28H56O7Si
Molecular Weight532.84 g/mol
Exact Mass532.38
IUPAC Name(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
SMILESC[C@@H]1[C@H]([C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H56O7Si/c1-16(20(5)35-36(13,14)26(6,7)8)24-19(4)25(34-28(11,12)33-24)18(3)22(29)17(2)23(30)21-15-31-27(9,10)32-21/h16-25,29-30H,15H2,1-14H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25+/m0/s1
InChIKeyWINHJRPIWUDQNP-YTRMOYJMSA-N
XLogP5.33
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(7-hydroxy-3,7-dimethyloctoxy)oxane-3,4,5-triol
CID 145963176
(6R,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-6-ol
CID 10357587
(1R,2S)-1-[(2R,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-4-hydroxy-2-methoxy-3,5-dimethyloxan-2-yl]propane-1,2-diol
CID 10961103
[(2R,3R,4R,6S,8R,9R,10R,11S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,9,11-trimethyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]methanol
CID 10962484
(2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol
CID 11092474
(1S)-1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 11104127
[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11214911
(2S,3R,5S)-5-[(1R,2R,3R)-2,5-bis(methoxymethoxy)-3-methyl-1-(2-trimethylsilylethoxymethoxy)pentyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-ol
CID 11272660
[(1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-yl]methanol
CID 11375979
(2R)-2-[(2S,5S)-5-[(2R)-2-hydroxy-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxolan-2-yl]propane-1,2-diol
CID 11450963
(2R)-2-[(4R,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 14704730
[(2S,4R,5R)-5-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-(oxan-2-yloxy)oxolan-2-yl]methanol
CID 15981859

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol?
The IUPAC name of (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol (CID 53473906) is (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol.
What is the SMILES notation for (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol?
The canonical SMILES for (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol is C[C@@H]1[C@H]([C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol?
The InChIKey is WINHJRPIWUDQNP-YTRMOYJMSA-N. The full InChI is InChI=1S/C28H56O7Si/c1-16(20(5)35-36(13,14)26(6,7)8)24-19(4)25(34-28(11,12)33-24)18(3)22(29)17(2)23(30)21-15-31-27(9,10)32-21/h16-25,29-30H,15H2,1-14H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25+/m0/s1.
What are the key properties of (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol?
(1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol has a molecular weight of 532.84 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-[(4R,5S,6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol is sourced from PubChem (CID 53473906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).