methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C21H35NO3Si — CID 11794006

IUPACmethyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCOC(=O)CCCCC1=C[C@H]2[C@@H](C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C#N
InChIInChI=1S/C21H35NO3Si/c1-21(2,3)26(5,6)25-19-13-16-11-15(12-17(16)18(19)14-22)9-7-8-10-20(23)24-4/h12,16-19H,7-11,13H2,1-6H3/t16-,17-,18+,19+/m0/s1
InChIKeyQYMZISNEBSUGRM-INDMIFKZSA-N
MW377.60 g/mol
LogP5.22
Rot. Bonds7

About methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 11794006) has the molecular formula C21H35NO3Si and a molecular weight of 377.60 g/mol. Its IUPAC name is methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID11794006
Molecular FormulaC21H35NO3Si
Molecular Weight377.60 g/mol
Exact Mass377.24
IUPAC Namemethyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCOC(=O)CCCCC1=C[C@H]2[C@@H](C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C#N
InChIInChI=1S/C21H35NO3Si/c1-21(2,3)26(5,6)25-19-13-16-11-15(12-17(16)18(19)14-22)9-7-8-10-20(23)24-4/h12,16-19H,7-11,13H2,1-6H3/t16-,17-,18+,19+/m0/s1
InChIKeyQYMZISNEBSUGRM-INDMIFKZSA-N
XLogP5.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.22
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 11794006) is methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is COC(=O)CCCCC1=C[C@H]2[C@@H](C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C#N.
What is the InChIKey of methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is QYMZISNEBSUGRM-INDMIFKZSA-N. The full InChI is InChI=1S/C21H35NO3Si/c1-21(2,3)26(5,6)25-19-13-16-11-15(12-17(16)18(19)14-22)9-7-8-10-20(23)24-4/h12,16-19H,7-11,13H2,1-6H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 377.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 11794006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).