(9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one

C20H35NO3Si — CID 71236147

IUPAC(9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one
SMILESCO[C@H]1/C=C/CCCC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO3Si/c1-15-13-16-19(24-25(6,7)20(2,3)4)17(23-5)11-9-8-10-12-18(22)21(16)14-15/h9,11,13,16-17,19H,8,10,12,14H2,1-7H3/b11-9+/t16-,17+,19+/m1/s1
InChIKeyBSEYTTUTEPYZFY-USZCMKDXSA-N
MW365.59 g/mol
LogP4.29
Rot. Bonds3

About (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one

(9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one (PubChem CID 71236147) has the molecular formula C20H35NO3Si and a molecular weight of 365.59 g/mol. Its IUPAC name is (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one.

Molecular Properties

Compound Name(9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one
PubChem CID71236147
Molecular FormulaC20H35NO3Si
Molecular Weight365.59 g/mol
Exact Mass365.24
IUPAC Name(9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one
SMILESCO[C@H]1/C=C/CCCC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO3Si/c1-15-13-16-19(24-25(6,7)20(2,3)4)17(23-5)11-9-8-10-12-18(22)21(16)14-15/h9,11,13,16-17,19H,8,10,12,14H2,1-7H3/b11-9+/t16-,17+,19+/m1/s1
InChIKeyBSEYTTUTEPYZFY-USZCMKDXSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one?
The IUPAC name of (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one (CID 71236147) is (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one.
What is the SMILES notation for (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one?
The canonical SMILES for (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one is CO[C@H]1/C=C/CCCC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one?
The InChIKey is BSEYTTUTEPYZFY-USZCMKDXSA-N. The full InChI is InChI=1S/C20H35NO3Si/c1-15-13-16-19(24-25(6,7)20(2,3)4)17(23-5)11-9-8-10-12-18(22)21(16)14-15/h9,11,13,16-17,19H,8,10,12,14H2,1-7H3/b11-9+/t16-,17+,19+/m1/s1.
What are the key properties of (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one?
(9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one has a molecular weight of 365.59 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11S,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2-methyl-6,7,8,11,12,12a-hexahydro-3H-pyrrolo[1,2-a]azecin-5-one is sourced from PubChem (CID 71236147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).