3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane

C41H84O3Si2Sn — CID 11228144

IUPAC3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)COCC1=C[C@@]2(C)CC[C@@H](O[Si](CC)(CC)CC)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C29H57O3Si2.3C4H9.Sn/c1-12-34(13-2,14-3)32-26-18-20-28(7)22-24(23-30-9)16-17-25(28)29(26,8)19-15-21-31-33(10,11)27(4,5)6;3*1-3-4-2;/h22,25-26H,9,12-21,23H2,1-8,10-11H3;3*1,3-4H2,2H3;/t25-,26-,28-,29+;;;;/m1..../s1
InChIKeyKUILQHSBVCWSDW-FMPWINPWSA-N
MW800.00 g/mol
LogP13.73
Rot. Bonds23

About 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane

3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane (PubChem CID 11228144) has the molecular formula C41H84O3Si2Sn and a molecular weight of 800.00 g/mol. Its IUPAC name is 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane
PubChem CID11228144
Molecular FormulaC41H84O3Si2Sn
Molecular Weight800.00 g/mol
Exact Mass800.50
IUPAC Name3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)COCC1=C[C@@]2(C)CC[C@@H](O[Si](CC)(CC)CC)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C29H57O3Si2.3C4H9.Sn/c1-12-34(13-2,14-3)32-26-18-20-28(7)22-24(23-30-9)16-17-25(28)29(26,8)19-15-21-31-33(10,11)27(4,5)6;3*1-3-4-2;/h22,25-26H,9,12-21,23H2,1-8,10-11H3;3*1,3-4H2,2H3;/t25-,26-,28-,29+;;;;/m1..../s1
InChIKeyKUILQHSBVCWSDW-FMPWINPWSA-N
XLogP13.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.00
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane (CID 11228144) is 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane is CCCC[Sn](CCCC)(CCCC)COCC1=C[C@@]2(C)CC[C@@H](O[Si](CC)(CC)CC)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)[C@@H]2CC1.
What is the InChIKey of 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane?
The InChIKey is KUILQHSBVCWSDW-FMPWINPWSA-N. The full InChI is InChI=1S/C29H57O3Si2.3C4H9.Sn/c1-12-34(13-2,14-3)32-26-18-20-28(7)22-24(23-30-9)16-17-25(28)29(26,8)19-15-21-31-33(10,11)27(4,5)6;3*1-3-4-2;/h22,25-26H,9,12-21,23H2,1-8,10-11H3;3*1,3-4H2,2H3;/t25-,26-,28-,29+;;;;/m1..../s1.
What are the key properties of 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane?
3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane has a molecular weight of 800.00 g/mol, XLogP of 13.73, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4aR,8aR)-1,4a-dimethyl-6-(tributylstannylmethoxymethyl)-2-triethylsilyloxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11228144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).