methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate

C47H89NO8Si4 — CID 101374832

IUPACmethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H](C#N)O[C@H](C[C@H](O)[C@@H](C)[C@@H](Cc2c(C)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)OC)O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C47H89NO8Si4/c1-24-60(25-2,26-3)56-41-27-34(31-48)52-40(47(41,15)16)29-36(49)33(5)37(53-57(18,19)44(6,7)8)28-35-32(4)38(54-58(20,21)45(9,10)11)30-39(42(35)43(50)51-17)55-59(22,23)46(12,13)14/h30,33-34,36-37,40-41,49H,24-29H2,1-23H3/t33-,34+,36+,37-,40-,41-/m1/s1
InChIKeyFFYYFXQZJACODD-LJCCSEHRSA-N
MW908.57 g/mol
LogP12.97
Rot. Bonds18

About methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate

methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate (PubChem CID 101374832) has the molecular formula C47H89NO8Si4 and a molecular weight of 908.57 g/mol. Its IUPAC name is methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate
PubChem CID101374832
Molecular FormulaC47H89NO8Si4
Molecular Weight908.57 g/mol
Exact Mass907.57
IUPAC Namemethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H](C#N)O[C@H](C[C@H](O)[C@@H](C)[C@@H](Cc2c(C)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)OC)O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C47H89NO8Si4/c1-24-60(25-2,26-3)56-41-27-34(31-48)52-40(47(41,15)16)29-36(49)33(5)37(53-57(18,19)44(6,7)8)28-35-32(4)38(54-58(20,21)45(9,10)11)30-39(42(35)43(50)51-17)55-59(22,23)46(12,13)14/h30,33-34,36-37,40-41,49H,24-29H2,1-23H3/t33-,34+,36+,37-,40-,41-/m1/s1
InChIKeyFFYYFXQZJACODD-LJCCSEHRSA-N
XLogP12.97
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.57
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate?
The IUPAC name of methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate (CID 101374832) is methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate?
The canonical SMILES for methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate is CC[Si](CC)(CC)O[C@@H]1C[C@@H](C#N)O[C@H](C[C@H](O)[C@@H](C)[C@@H](Cc2c(C)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)OC)O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate?
The InChIKey is FFYYFXQZJACODD-LJCCSEHRSA-N. The full InChI is InChI=1S/C47H89NO8Si4/c1-24-60(25-2,26-3)56-41-27-34(31-48)52-40(47(41,15)16)29-36(49)33(5)37(53-57(18,19)44(6,7)8)28-35-32(4)38(54-58(20,21)45(9,10)11)30-39(42(35)43(50)51-17)55-59(22,23)46(12,13)14/h30,33-34,36-37,40-41,49H,24-29H2,1-23H3/t33-,34+,36+,37-,40-,41-/m1/s1.
What are the key properties of methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate?
methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate has a molecular weight of 908.57 g/mol, XLogP of 12.97, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,4R,6S)-6-cyano-3,3-dimethyl-4-triethylsilyloxyoxan-2-yl]-4-hydroxy-3-methylpentyl]-3-methylbenzoate is sourced from PubChem (CID 101374832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).