(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one

C20H36N2O3Si — CID 71236106

IUPAC(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCNC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36N2O3Si/c1-15-13-16-18(25-26(6,7)20(2,3)4)17(24-5)11-9-8-10-12-21-19(23)22(16)14-15/h9,11,13,16-18H,8,10,12,14H2,1-7H3,(H,21,23)/b11-9+/t16-,17+,18+/m1/s1
InChIKeyZDXXODSADRPXDC-AWCHSMSDSA-N
MW380.61 g/mol
LogP4.08
Rot. Bonds3

About (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one

(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one (PubChem CID 71236106) has the molecular formula C20H36N2O3Si and a molecular weight of 380.61 g/mol. Its IUPAC name is (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[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-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one
PubChem CID71236106
Molecular FormulaC20H36N2O3Si
Molecular Weight380.61 g/mol
Exact Mass380.25
IUPAC Name(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCNC(=O)N2CC(C)=C[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36N2O3Si/c1-15-13-16-18(25-26(6,7)20(2,3)4)17(24-5)11-9-8-10-12-21-19(23)22(16)14-15/h9,11,13,16-18H,8,10,12,14H2,1-7H3,(H,21,23)/b11-9+/t16-,17+,18+/m1/s1
InChIKeyZDXXODSADRPXDC-AWCHSMSDSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
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-1,3-diazabicyclo[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-1,3-diazabicyclo[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-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one (CID 71236106) is (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[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-1,3-diazabicyclo[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-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one is CO[C@H]1/C=C/CCCNC(=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-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The InChIKey is ZDXXODSADRPXDC-AWCHSMSDSA-N. The full InChI is InChI=1S/C20H36N2O3Si/c1-15-13-16-18(25-26(6,7)20(2,3)4)17(24-5)11-9-8-10-12-21-19(23)22(16)14-15/h9,11,13,16-18H,8,10,12,14H2,1-7H3,(H,21,23)/b11-9+/t16-,17+,18+/m1/s1.
What are the key properties of (7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
(7E,9S,10S,11R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one has a molecular weight of 380.61 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 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-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one is sourced from PubChem (CID 71236106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).