2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane

C29H58O3SiSn — CID 134880485

IUPAC2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@@H]1C=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CC1
InChIInChI=1S/C17H31O3Si.3C4H9.Sn/c1-17-9-8-15(18-2)12-14(17)6-7-16(17)20-13-19-10-11-21(3,4)5;3*1-3-4-2;/h12,15-16H,2,6-11,13H2,1,3-5H3;3*1,3-4H2,2H3;/t15-,16-,17-;;;;/m0..../s1
InChIKeyRVYYDCZFDYJZHV-KAGLKPPMSA-N
MW601.58 g/mol
LogP8.98
Rot. Bonds18

About 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 134880485) has the molecular formula C29H58O3SiSn and a molecular weight of 601.58 g/mol. Its IUPAC name is 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID134880485
Molecular FormulaC29H58O3SiSn
Molecular Weight601.58 g/mol
Exact Mass602.32
IUPAC Name2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@@H]1C=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CC1
InChIInChI=1S/C17H31O3Si.3C4H9.Sn/c1-17-9-8-15(18-2)12-14(17)6-7-16(17)20-13-19-10-11-21(3,4)5;3*1-3-4-2;/h12,15-16H,2,6-11,13H2,1,3-5H3;3*1,3-4H2,2H3;/t15-,16-,17-;;;;/m0..../s1
InChIKeyRVYYDCZFDYJZHV-KAGLKPPMSA-N
XLogP8.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 58.98
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880423
2-[[(1S,5S,7aS)-7a-methyl-4-propan-2-yl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 134880618
2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 162417033
[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 44521737
[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 44521738
[(1R,5S,7aR)-7a-methyl-5-prop-2-ynoxy-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 132938706

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane (CID 134880485) is 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane is CCCC[Sn](CCCC)(CCCC)CO[C@@H]1C=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CC1.
What is the InChIKey of 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is RVYYDCZFDYJZHV-KAGLKPPMSA-N. The full InChI is InChI=1S/C17H31O3Si.3C4H9.Sn/c1-17-9-8-15(18-2)12-14(17)6-7-16(17)20-13-19-10-11-21(3,4)5;3*1-3-4-2;/h12,15-16H,2,6-11,13H2,1,3-5H3;3*1,3-4H2,2H3;/t15-,16-,17-;;;;/m0..../s1.
What are the key properties of 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 601.58 g/mol, XLogP of 8.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 134880485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).