[(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane

C22H38O3Si — CID 10595844

IUPAC[(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@]1(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C22H38O3Si/c1-8-12-21(5)15-17-19(24-22(23-17)13-10-9-11-14-22)18(16-21)25-26(6,7)20(2,3)4/h8,16-17,19H,1,9-15H2,2-7H3/t17-,19-,21-/m1/s1
InChIKeyUEHLYHXKJPWEGQ-YFVAEKQCSA-N
MW378.63 g/mol
LogP6.32
Rot. Bonds4

About [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10595844) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10595844
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name[(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@]1(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C22H38O3Si/c1-8-12-21(5)15-17-19(24-22(23-17)13-10-9-11-14-22)18(16-21)25-26(6,7)20(2,3)4/h8,16-17,19H,1,9-15H2,2-7H3/t17-,19-,21-/m1/s1
InChIKeyUEHLYHXKJPWEGQ-YFVAEKQCSA-N
XLogP6.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane (CID 10595844) is [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane is C=CC[C@@]1(C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UEHLYHXKJPWEGQ-YFVAEKQCSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-8-12-21(5)15-17-19(24-22(23-17)13-10-9-11-14-22)18(16-21)25-26(6,7)20(2,3)4/h8,16-17,19H,1,9-15H2,2-7H3/t17-,19-,21-/m1/s1.
What are the key properties of [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 378.63 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aR)-6-methyl-6-prop-2-enylspiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10595844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).