3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate

C32H64O7Si2 — CID 11250545

IUPAC3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1O[C@@]2(C)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C32H64O7Si2/c1-28(2,3)27(34)35-19-16-17-24-23(33)21-26-31(10,38-24)22-32(11,39-41(14,15)30(7,8)9)25(37-26)18-20-36-40(12,13)29(4,5)6/h23-26,33H,16-22H2,1-15H3/t23-,24+,25-,26+,31-,32+/m0/s1
InChIKeyZZBOGXTZCKSUII-CEQPYWFKSA-N
MW617.03 g/mol
LogP7.61
Rot. Bonds10

About 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate

3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate (PubChem CID 11250545) has the molecular formula C32H64O7Si2 and a molecular weight of 617.03 g/mol. Its IUPAC name is 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate
PubChem CID11250545
Molecular FormulaC32H64O7Si2
Molecular Weight617.03 g/mol
Exact Mass616.42
IUPAC Name3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1O[C@@]2(C)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C32H64O7Si2/c1-28(2,3)27(34)35-19-16-17-24-23(33)21-26-31(10,38-24)22-32(11,39-41(14,15)30(7,8)9)25(37-26)18-20-36-40(12,13)29(4,5)6/h23-26,33H,16-22H2,1-15H3/t23-,24+,25-,26+,31-,32+/m0/s1
InChIKeyZZBOGXTZCKSUII-CEQPYWFKSA-N
XLogP7.61
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.03
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate (CID 11250545) is 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H]1O[C@@]2(C)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@@H]2C[C@@H]1O.
What is the InChIKey of 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is ZZBOGXTZCKSUII-CEQPYWFKSA-N. The full InChI is InChI=1S/C32H64O7Si2/c1-28(2,3)27(34)35-19-16-17-24-23(33)21-26-31(10,38-24)22-32(11,39-41(14,15)30(7,8)9)25(37-26)18-20-36-40(12,13)29(4,5)6/h23-26,33H,16-22H2,1-15H3/t23-,24+,25-,26+,31-,32+/m0/s1.
What are the key properties of 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 617.03 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).