[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane

C32H64O4SiSn — CID 44521737

IUPAC[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@H]1CC[C@@]2(C)C(=C1COCOC)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H37O4Si.3C4H9.Sn/c1-19(2,3)25(7,8)24-18-10-9-16-15(13-23-14-21-5)17(22-6)11-12-20(16,18)4;3*1-3-4-2;/h17-18H,6,9-14H2,1-5,7-8H3;3*1,3-4H2,2H3;/t17-,18-,20-;;;;/m0..../s1
InChIKeyMFVQSZJYOCJBRW-PCIMLXTCSA-N
MW659.66 g/mol
LogP9.66
Rot. Bonds18

About [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 44521737) has the molecular formula C32H64O4SiSn and a molecular weight of 659.66 g/mol. Its IUPAC name is [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID44521737
Molecular FormulaC32H64O4SiSn
Molecular Weight659.66 g/mol
Exact Mass660.36
IUPAC Name[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@H]1CC[C@@]2(C)C(=C1COCOC)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H37O4Si.3C4H9.Sn/c1-19(2,3)25(7,8)24-18-10-9-16-15(13-23-14-21-5)17(22-6)11-12-20(16,18)4;3*1-3-4-2;/h17-18H,6,9-14H2,1-5,7-8H3;3*1,3-4H2,2H3;/t17-,18-,20-;;;;/m0..../s1
InChIKeyMFVQSZJYOCJBRW-PCIMLXTCSA-N
XLogP9.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[[(1S,5S,7aS)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 134880485
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)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane (CID 44521737) is [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane is CCCC[Sn](CCCC)(CCCC)CO[C@H]1CC[C@@]2(C)C(=C1COCOC)CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MFVQSZJYOCJBRW-PCIMLXTCSA-N. The full InChI is InChI=1S/C20H37O4Si.3C4H9.Sn/c1-19(2,3)25(7,8)24-18-10-9-16-15(13-23-14-21-5)17(22-6)11-12-20(16,18)4;3*1-3-4-2;/h17-18H,6,9-14H2,1-5,7-8H3;3*1,3-4H2,2H3;/t17-,18-,20-;;;;/m0..../s1.
What are the key properties of [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 659.66 g/mol, XLogP of 9.66, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7aS)-4-(methoxymethoxymethyl)-7a-methyl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 44521737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).