methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate

C20H33NO3Si — CID 102399515

IUPACmethyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate
SMILESCOC(=O)CCC1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C#N)CC1
InChIInChI=1S/C20H33NO3Si/c1-19(2,3)25(5,6)24-17-9-8-16-13-15(7-10-18(22)23-4)11-12-20(16,17)14-21/h13,16-17H,7-12H2,1-6H3/t16-,17-,20-/m1/s1
InChIKeyIZNOANQBERCMEQ-MBOZVWFJSA-N
MW363.57 g/mol
LogP4.97
Rot. Bonds5

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

methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate (PubChem CID 102399515) has the molecular formula C20H33NO3Si and a molecular weight of 363.57 g/mol. Its IUPAC name is methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate
PubChem CID102399515
Molecular FormulaC20H33NO3Si
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Namemethyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate
SMILESCOC(=O)CCC1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C#N)CC1
InChIInChI=1S/C20H33NO3Si/c1-19(2,3)25(5,6)24-17-9-8-16-13-15(7-10-18(22)23-4)11-12-20(16,17)14-21/h13,16-17H,7-12H2,1-6H3/t16-,17-,20-/m1/s1
InChIKeyIZNOANQBERCMEQ-MBOZVWFJSA-N
XLogP4.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate?
The IUPAC name of methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate (CID 102399515) is methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate is COC(=O)CCC1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C#N)CC1.
What is the InChIKey of methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate?
The InChIKey is IZNOANQBERCMEQ-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H33NO3Si/c1-19(2,3)25(5,6)24-17-9-8-16-13-15(7-10-18(22)23-4)11-12-20(16,17)14-21/h13,16-17H,7-12H2,1-6H3/t16-,17-,20-/m1/s1.
What are the key properties of methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate?
methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate has a molecular weight of 363.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-cyano-1,2,3,3a,6,7-hexahydroinden-5-yl]propanoate is sourced from PubChem (CID 102399515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).