(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid

C48H84O6Si4 — CID 57327136

IUPAC(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C48H84O6Si4/c1-18-57(19-2,20-3)52-39(31-37(4)36-55(13,14)15)34-43-48(11,12)44(54-56(16,17)46(5,6)7)33-38(51-43)32-40(35-45(49)50)53-58(47(8,9)10,41-27-23-21-24-28-41)42-29-25-22-26-30-42/h21-30,38-40,43-44H,4,18-20,31-36H2,1-3,5-17H3,(H,49,50)/t38-,39+,40-,43+,44+/m1/s1
InChIKeyNCCQUWJHPANVHY-VJCWUJRESA-N
MW869.54 g/mol
LogP12.44
Rot. Bonds21

About (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid

(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid (PubChem CID 57327136) has the molecular formula C48H84O6Si4 and a molecular weight of 869.54 g/mol. Its IUPAC name is (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
PubChem CID57327136
Molecular FormulaC48H84O6Si4
Molecular Weight869.54 g/mol
Exact Mass868.53
IUPAC Name(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C48H84O6Si4/c1-18-57(19-2,20-3)52-39(31-37(4)36-55(13,14)15)34-43-48(11,12)44(54-56(16,17)46(5,6)7)33-38(51-43)32-40(35-45(49)50)53-58(47(8,9)10,41-27-23-21-24-28-41)42-29-25-22-26-30-42/h21-30,38-40,43-44H,4,18-20,31-36H2,1-3,5-17H3,(H,49,50)/t38-,39+,40-,43+,44+/m1/s1
InChIKeyNCCQUWJHPANVHY-VJCWUJRESA-N
XLogP12.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.54
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The IUPAC name of (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid (CID 57327136) is (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid.
What is the SMILES notation for (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The canonical SMILES for (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid is C=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The InChIKey is NCCQUWJHPANVHY-VJCWUJRESA-N. The full InChI is InChI=1S/C48H84O6Si4/c1-18-57(19-2,20-3)52-39(31-37(4)36-55(13,14)15)34-43-48(11,12)44(54-56(16,17)46(5,6)7)33-38(51-43)32-40(35-45(49)50)53-58(47(8,9)10,41-27-23-21-24-28-41)42-29-25-22-26-30-42/h21-30,38-40,43-44H,4,18-20,31-36H2,1-3,5-17H3,(H,49,50)/t38-,39+,40-,43+,44+/m1/s1.
What are the key properties of (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid has a molecular weight of 869.54 g/mol, XLogP of 12.44, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid is sourced from PubChem (CID 57327136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).