(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile

C21H35NO2Si — CID 177473396

IUPAC(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile
SMILESCC(C)[Si](OC/C=C1\[C@@H]2C(C)(C)CCC(=O)[C@]12C#N)(C(C)C)C(C)C
InChIInChI=1S/C21H35NO2Si/c1-14(2)25(15(3)4,16(5)6)24-12-10-17-19-20(7,8)11-9-18(23)21(17,19)13-22/h10,14-16,19H,9,11-12H2,1-8H3/b17-10+/t19-,21+/m1/s1
InChIKeyMOESAYNJOFMYIV-DFZTXGBGSA-N
MW361.60 g/mol
LogP5.63
Rot. Bonds6

About (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile

(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile (PubChem CID 177473396) has the molecular formula C21H35NO2Si and a molecular weight of 361.60 g/mol. Its IUPAC name is (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile
PubChem CID177473396
Molecular FormulaC21H35NO2Si
Molecular Weight361.60 g/mol
Exact Mass361.24
IUPAC Name(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile
SMILESCC(C)[Si](OC/C=C1\[C@@H]2C(C)(C)CCC(=O)[C@]12C#N)(C(C)C)C(C)C
InChIInChI=1S/C21H35NO2Si/c1-14(2)25(15(3)4,16(5)6)24-12-10-17-19-20(7,8)11-9-18(23)21(17,19)13-22/h10,14-16,19H,9,11-12H2,1-8H3/b17-10+/t19-,21+/m1/s1
InChIKeyMOESAYNJOFMYIV-DFZTXGBGSA-N
XLogP5.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile?
The IUPAC name of (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile (CID 177473396) is (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile.
What is the SMILES notation for (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile?
The canonical SMILES for (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile is CC(C)[Si](OC/C=C1\[C@@H]2C(C)(C)CCC(=O)[C@]12C#N)(C(C)C)C(C)C.
What is the InChIKey of (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile?
The InChIKey is MOESAYNJOFMYIV-DFZTXGBGSA-N. The full InChI is InChI=1S/C21H35NO2Si/c1-14(2)25(15(3)4,16(5)6)24-12-10-17-19-20(7,8)11-9-18(23)21(17,19)13-22/h10,14-16,19H,9,11-12H2,1-8H3/b17-10+/t19-,21+/m1/s1.
What are the key properties of (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile?
(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile has a molecular weight of 361.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile is sourced from PubChem (CID 177473396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).