[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C32H56O6Si2 — CID 10875670

IUPAC[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC(/C=C/C3=C[C@H]4OC(C)(C)O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C3)=C[C@H]2O1
InChIInChI=1S/C32H56O6Si2/c1-29(2,3)39(11,12)37-25-19-21(17-23-27(25)35-31(7,8)33-23)15-16-22-18-24-28(36-32(9,10)34-24)26(20-22)38-40(13,14)30(4,5)6/h15-18,23-28H,19-20H2,1-14H3/b16-15+/t23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyPFYUOTZDOGLBQS-WNLBTCAZSA-N
MW592.97 g/mol
LogP8.02
Rot. Bonds6

About [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10875670) has the molecular formula C32H56O6Si2 and a molecular weight of 592.97 g/mol. Its IUPAC name is [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10875670
Molecular FormulaC32H56O6Si2
Molecular Weight592.97 g/mol
Exact Mass592.36
IUPAC Name[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC(/C=C/C3=C[C@H]4OC(C)(C)O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C3)=C[C@H]2O1
InChIInChI=1S/C32H56O6Si2/c1-29(2,3)39(11,12)37-25-19-21(17-23-27(25)35-31(7,8)33-23)15-16-22-18-24-28(36-32(9,10)34-24)26(20-22)38-40(13,14)30(4,5)6/h15-18,23-28H,19-20H2,1-14H3/b16-15+/t23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyPFYUOTZDOGLBQS-WNLBTCAZSA-N
XLogP8.02
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 10875670) is [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC(/C=C/C3=C[C@H]4OC(C)(C)O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C3)=C[C@H]2O1.
What is the InChIKey of [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PFYUOTZDOGLBQS-WNLBTCAZSA-N. The full InChI is InChI=1S/C32H56O6Si2/c1-29(2,3)39(11,12)37-25-19-21(17-23-27(25)35-31(7,8)33-23)15-16-22-18-24-28(36-32(9,10)34-24)26(20-22)38-40(13,14)30(4,5)6/h15-18,23-28H,19-20H2,1-14H3/b16-15+/t23-,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 592.97 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10875670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).