diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate

C29H54O5Si — CID 57145949

IUPACdiethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate
SMILESCCOC(=O)CCCC(CCCC(=O)OCC)[C@@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]21C
InChIInChI=1S/C29H54O5Si/c1-9-32-26(30)17-11-14-22(15-12-18-27(31)33-10-2)23-19-20-24-25(16-13-21-29(23,24)6)34-35(7,8)28(3,4)5/h22-25H,9-21H2,1-8H3/t23-,24+,25+,29-/m0/s1
InChIKeyRNQXUFRBVGZODX-RTAAPDIRSA-N
MW510.83 g/mol
LogP7.68
Rot. Bonds13

About diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate

diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate (PubChem CID 57145949) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate.

Molecular Properties

Compound Namediethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate
PubChem CID57145949
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Namediethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate
SMILESCCOC(=O)CCCC(CCCC(=O)OCC)[C@@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]21C
InChIInChI=1S/C29H54O5Si/c1-9-32-26(30)17-11-14-22(15-12-18-27(31)33-10-2)23-19-20-24-25(16-13-21-29(23,24)6)34-35(7,8)28(3,4)5/h22-25H,9-21H2,1-8H3/t23-,24+,25+,29-/m0/s1
InChIKeyRNQXUFRBVGZODX-RTAAPDIRSA-N
XLogP7.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate?
The IUPAC name of diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate (CID 57145949) is diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate.
What is the SMILES notation for diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate?
The canonical SMILES for diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate is CCOC(=O)CCCC(CCCC(=O)OCC)[C@@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]21C.
What is the InChIKey of diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate?
The InChIKey is RNQXUFRBVGZODX-RTAAPDIRSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-9-32-26(30)17-11-14-22(15-12-18-27(31)33-10-2)23-19-20-24-25(16-13-21-29(23,24)6)34-35(7,8)28(3,4)5/h22-25H,9-21H2,1-8H3/t23-,24+,25+,29-/m0/s1.
What are the key properties of diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate?
diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate has a molecular weight of 510.83 g/mol, XLogP of 7.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate is sourced from PubChem (CID 57145949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).