[(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane

C32H66O6Si3 — CID 58077837

IUPAC[(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]2CC[C@H](COC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H66O6Si3/c1-18-19-25(36-39(12,13)30(2,3)4)27-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)26-24(35-27)21-20-23(34-26)22-33-11/h18-19,23-29H,20-22H2,1-17H3/b19-18+/t23-,24+,25+,26+,27+,28+,29-/m1/s1
InChIKeyKWNJCLGRWSMNHH-YMDRUTSCSA-N
MW631.13 g/mol
LogP8.70
Rot. Bonds10

About [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane

[(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane (PubChem CID 58077837) has the molecular formula C32H66O6Si3 and a molecular weight of 631.13 g/mol. Its IUPAC name is [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane
PubChem CID58077837
Molecular FormulaC32H66O6Si3
Molecular Weight631.13 g/mol
Exact Mass630.42
IUPAC Name[(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]2CC[C@H](COC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H66O6Si3/c1-18-19-25(36-39(12,13)30(2,3)4)27-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)26-24(35-27)21-20-23(34-26)22-33-11/h18-19,23-29H,20-22H2,1-17H3/b19-18+/t23-,24+,25+,26+,27+,28+,29-/m1/s1
InChIKeyKWNJCLGRWSMNHH-YMDRUTSCSA-N
XLogP8.70
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane (CID 58077837) is [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]2CC[C@H](COC)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is KWNJCLGRWSMNHH-YMDRUTSCSA-N. The full InChI is InChI=1S/C32H66O6Si3/c1-18-19-25(36-39(12,13)30(2,3)4)27-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)26-24(35-27)21-20-23(34-26)22-33-11/h18-19,23-29H,20-22H2,1-17H3/b19-18+/t23-,24+,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane?
[(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 631.13 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]but-2-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 58077837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).