ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate

C20H38O3Si — CID 11428199

IUPACethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate
SMILESCCOC(=O)CC[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C20H38O3Si/c1-7-22-18(21)12-15-20-13-8-10-16(20)17(11-9-14-20)23-24(5,6)19(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17+,20-/m0/s1
InChIKeyGSDZIZKOVJWEPN-QKLQHJQFSA-N
MW354.61 g/mol
LogP5.69
Rot. Bonds6

About ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate

ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate (PubChem CID 11428199) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate
PubChem CID11428199
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nameethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate
SMILESCCOC(=O)CC[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C20H38O3Si/c1-7-22-18(21)12-15-20-13-8-10-16(20)17(11-9-14-20)23-24(5,6)19(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17+,20-/m0/s1
InChIKeyGSDZIZKOVJWEPN-QKLQHJQFSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate?
The IUPAC name of ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate (CID 11428199) is ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate is CCOC(=O)CC[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2.
What is the InChIKey of ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate?
The InChIKey is GSDZIZKOVJWEPN-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-7-22-18(21)12-15-20-13-8-10-16(20)17(11-9-14-20)23-24(5,6)19(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17+,20-/m0/s1.
What are the key properties of ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate?
ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate has a molecular weight of 354.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate is sourced from PubChem (CID 11428199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).