methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate

C20H34O5Si — CID 22852555

IUPACmethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCOCCO[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C20H34O5Si/c1-20(2,3)26(5,6)25-10-9-24-8-7-14-11-15-13-17(21)18(16(15)12-14)19(22)23-4/h11,15-16,18H,7-10,12-13H2,1-6H3/t15-,16-,18+/m1/s1
InChIKeyKINBYPGZEWIJHU-NUJGCVRESA-N
MW382.57 g/mol
LogP3.74
Rot. Bonds8

About methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate

methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 22852555) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID22852555
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namemethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCOCCO[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C20H34O5Si/c1-20(2,3)26(5,6)25-10-9-24-8-7-14-11-15-13-17(21)18(16(15)12-14)19(22)23-4/h11,15-16,18H,7-10,12-13H2,1-6H3/t15-,16-,18+/m1/s1
InChIKeyKINBYPGZEWIJHU-NUJGCVRESA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 22852555) is methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate is COC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCOCCO[Si](C)(C)C(C)(C)C)C[C@@H]12.
What is the InChIKey of methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is KINBYPGZEWIJHU-NUJGCVRESA-N. The full InChI is InChI=1S/C20H34O5Si/c1-20(2,3)26(5,6)25-10-9-24-8-7-14-11-15-13-17(21)18(16(15)12-14)19(22)23-4/h11,15-16,18H,7-10,12-13H2,1-6H3/t15-,16-,18+/m1/s1.
What are the key properties of methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 22852555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).