(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one

C21H37NO3Si — CID 71236129

IUPAC(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCCC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37NO3Si/c1-16-14-17-20(25-26(6,7)21(2,3)4)18(24-5)12-10-8-9-11-13-19(23)22(17)15-16/h10,12,14,17-18,20H,8-9,11,13,15H2,1-7H3/b12-10+/t17-,18+,20+/m1/s1
InChIKeyDVGQBCJLHNJZPG-FJGDOVBOSA-N
MW379.62 g/mol
LogP4.68
Rot. Bonds3

About (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one

(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one (PubChem CID 71236129) has the molecular formula C21H37NO3Si and a molecular weight of 379.62 g/mol. Its IUPAC name is (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one
PubChem CID71236129
Molecular FormulaC21H37NO3Si
Molecular Weight379.62 g/mol
Exact Mass379.25
IUPAC Name(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCCC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H37NO3Si/c1-16-14-17-20(25-26(6,7)21(2,3)4)18(24-5)12-10-8-9-11-13-19(23)22(17)15-16/h10,12,14,17-18,20H,8-9,11,13,15H2,1-7H3/b12-10+/t17-,18+,20+/m1/s1
InChIKeyDVGQBCJLHNJZPG-FJGDOVBOSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.62
LogP ≤ 54.68
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 (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The IUPAC name of (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one (CID 71236129) is (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one.
What is the SMILES notation for (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The canonical SMILES for (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one is CO[C@H]1/C=C/CCCCC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The InChIKey is DVGQBCJLHNJZPG-FJGDOVBOSA-N. The full InChI is InChI=1S/C21H37NO3Si/c1-16-14-17-20(25-26(6,7)21(2,3)4)18(24-5)12-10-8-9-11-13-19(23)22(17)15-16/h10,12,14,17-18,20H,8-9,11,13,15H2,1-7H3/b12-10+/t17-,18+,20+/m1/s1.
What are the key properties of (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one has a molecular weight of 379.62 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1-azabicyclo[9.3.0]tetradeca-7,12-dien-2-one is sourced from PubChem (CID 71236129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).