(4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one

C39H70O8Si2 — CID 135025770

IUPAC(4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]([C@](C)(CCOCc2ccccc2)OC)O[C@@H]1C[C@H]1CC(=O)O[C@H]1[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O8Si2/c1-13-49(14-2,15-3)47-39(9)22-21-32(38(8,42-10)23-24-43-28-30-19-17-16-18-20-30)45-33(39)25-31-26-34(40)46-36(31)35(41)29(4)27-44-48(11,12)37(5,6)7/h16-20,29,31-33,35-36,41H,13-15,21-28H2,1-12H3/t29-,31-,32+,33+,35+,36+,38-,39+/m0/s1
InChIKeyRAUPUACTJCDHDQ-JQZOMEGESA-N
MW723.15 g/mol
LogP8.67
Rot. Bonds19

About (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one

(4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one (PubChem CID 135025770) has the molecular formula C39H70O8Si2 and a molecular weight of 723.15 g/mol. Its IUPAC name is (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
PubChem CID135025770
Molecular FormulaC39H70O8Si2
Molecular Weight723.15 g/mol
Exact Mass722.46
IUPAC Name(4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]([C@](C)(CCOCc2ccccc2)OC)O[C@@H]1C[C@H]1CC(=O)O[C@H]1[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O8Si2/c1-13-49(14-2,15-3)47-39(9)22-21-32(38(8,42-10)23-24-43-28-30-19-17-16-18-20-30)45-33(39)25-31-26-34(40)46-36(31)35(41)29(4)27-44-48(11,12)37(5,6)7/h16-20,29,31-33,35-36,41H,13-15,21-28H2,1-12H3/t29-,31-,32+,33+,35+,36+,38-,39+/m0/s1
InChIKeyRAUPUACTJCDHDQ-JQZOMEGESA-N
XLogP8.67
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.15
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one?
The IUPAC name of (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one (CID 135025770) is (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one is CC[Si](CC)(CC)O[C@]1(C)CC[C@H]([C@](C)(CCOCc2ccccc2)OC)O[C@@H]1C[C@H]1CC(=O)O[C@H]1[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one?
The InChIKey is RAUPUACTJCDHDQ-JQZOMEGESA-N. The full InChI is InChI=1S/C39H70O8Si2/c1-13-49(14-2,15-3)47-39(9)22-21-32(38(8,42-10)23-24-43-28-30-19-17-16-18-20-30)45-33(39)25-31-26-34(40)46-36(31)35(41)29(4)27-44-48(11,12)37(5,6)7/h16-20,29,31-33,35-36,41H,13-15,21-28H2,1-12H3/t29-,31-,32+,33+,35+,36+,38-,39+/m0/s1.
What are the key properties of (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one?
(4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one has a molecular weight of 723.15 g/mol, XLogP of 8.67, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylpropyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxy-4-phenylmethoxybutan-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one is sourced from PubChem (CID 135025770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).