2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane

C33H66O3SiSn — CID 162417033

IUPAC2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@H]1CC[C@@]2(C)C(=C1CC(C)C)CC[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C21H39O3Si.3C4H9.Sn/c1-16(2)14-17-18-8-9-20(21(18,3)11-10-19(17)22-4)24-15-23-12-13-25(5,6)7;3*1-3-4-2;/h16,19-20H,4,8-15H2,1-3,5-7H3;3*1,3-4H2,2H3;/t19-,20-,21-;;;;/m0..../s1
InChIKeyVYUUUVXPIZSMSL-ADMSPFDOSA-N
MW657.69 g/mol
LogP10.39
Rot. Bonds20

About 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 162417033) has the molecular formula C33H66O3SiSn and a molecular weight of 657.69 g/mol. Its IUPAC name is 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID162417033
Molecular FormulaC33H66O3SiSn
Molecular Weight657.69 g/mol
Exact Mass658.38
IUPAC Name2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
SMILESCCCC[Sn](CCCC)(CCCC)CO[C@H]1CC[C@@]2(C)C(=C1CC(C)C)CC[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C21H39O3Si.3C4H9.Sn/c1-16(2)14-17-18-8-9-20(21(18,3)11-10-19(17)22-4)24-15-23-12-13-25(5,6)7;3*1-3-4-2;/h16,19-20H,4,8-15H2,1-3,5-7H3;3*1,3-4H2,2H3;/t19-,20-,21-;;;;/m0..../s1
InChIKeyVYUUUVXPIZSMSL-ADMSPFDOSA-N
XLogP10.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 510.39
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'}

Analyze 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane with MolForge

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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
(1S,5S,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880486
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
[(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,5S,7aS)-4-isobutyl-7a-methyl-1-{[2-(trimethylsilyl)ethoxy]methoxy}-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 99771688
(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 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 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) is 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-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-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane is CCCC[Sn](CCCC)(CCCC)CO[C@H]1CC[C@@]2(C)C(=C1CC(C)C)CC[C@@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is VYUUUVXPIZSMSL-ADMSPFDOSA-N. The full InChI is InChI=1S/C21H39O3Si.3C4H9.Sn/c1-16(2)14-17-18-8-9-20(21(18,3)11-10-19(17)22-4)24-15-23-12-13-25(5,6)7;3*1-3-4-2;/h16,19-20H,4,8-15H2,1-3,5-7H3;3*1,3-4H2,2H3;/t19-,20-,21-;;;;/m0..../s1.
What are the key properties of 2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 657.69 g/mol, XLogP of 10.39, 20 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-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 162417033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).