(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane

C36H68O10Si2 — CID 158267841

IUPAC(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane
SMILESC.C.C[C@@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.C[C@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21
InChIInChI=1S/2C17H30O5Si.2CH4/c2*1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;;/h2*10-14H,8-9H2,1-7H3;2*1H4/t10-,11+,12-,13+,14-;10-,11-,12+,13-,14+;;/m01../s1
InChIKeyGIRCXDPSZFRBMH-BYVCQGJFSA-N
MW717.10 g/mol
LogP7.60
Rot. Bonds

About (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane

(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane (PubChem CID 158267841) has the molecular formula C36H68O10Si2 and a molecular weight of 717.10 g/mol. Its IUPAC name is (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane.

Molecular Properties

Compound Name(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane
PubChem CID158267841
Molecular FormulaC36H68O10Si2
Molecular Weight717.10 g/mol
Exact Mass716.44
IUPAC Name(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane
SMILESC.C.C[C@@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.C[C@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21
InChIInChI=1S/2C17H30O5Si.2CH4/c2*1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;;/h2*10-14H,8-9H2,1-7H3;2*1H4/t10-,11+,12-,13+,14-;10-,11-,12+,13-,14+;;/m01../s1
InChIKeyGIRCXDPSZFRBMH-BYVCQGJFSA-N
XLogP7.60
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane?
The IUPAC name of (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane (CID 158267841) is (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane.
What is the SMILES notation for (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane?
The canonical SMILES for (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane is C.C.C[C@@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.C[C@H]1C(=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]21.
What is the InChIKey of (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane?
The InChIKey is GIRCXDPSZFRBMH-BYVCQGJFSA-N. The full InChI is InChI=1S/2C17H30O5Si.2CH4/c2*1-10-14-12(21-15(10)18)8-11-13(20-14)9-19-23(22-11,16(2,3)4)17(5,6)7;;/h2*10-14H,8-9H2,1-7H3;2*1H4/t10-,11+,12-,13+,14-;10-,11-,12+,13-,14+;;/m01../s1.
What are the key properties of (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane?
(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane has a molecular weight of 717.10 g/mol, XLogP of 7.60, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane is sourced from PubChem (CID 158267841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).