[(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate

C21H38O3Si — CID 59097337

IUPAC[(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate
SMILESC=C1/C(=C\COC(C)=O)C[C@H](C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-15-17(11-12-23-16(2)22)13-18(20(3,4)5)14-19(15)24-25(9,10)21(6,7)8/h11,18-19H,1,12-14H2,2-10H3/b17-11-/t18-,19-/m0/s1
InChIKeyUUETZXNCWYPKKM-XLTVWXTISA-N
MW366.62 g/mol
LogP5.88
Rot. Bonds4

About [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate

[(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate (PubChem CID 59097337) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate
PubChem CID59097337
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name[(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate
SMILESC=C1/C(=C\COC(C)=O)C[C@H](C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-15-17(11-12-23-16(2)22)13-18(20(3,4)5)14-19(15)24-25(9,10)21(6,7)8/h11,18-19H,1,12-14H2,2-10H3/b17-11-/t18-,19-/m0/s1
InChIKeyUUETZXNCWYPKKM-XLTVWXTISA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate?
The IUPAC name of [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate (CID 59097337) is [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate?
The canonical SMILES for [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate is C=C1/C(=C\COC(C)=O)C[C@H](C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate?
The InChIKey is UUETZXNCWYPKKM-XLTVWXTISA-N. The full InChI is InChI=1S/C21H38O3Si/c1-15-17(11-12-23-16(2)22)13-18(20(3,4)5)14-19(15)24-25(9,10)21(6,7)8/h11,18-19H,1,12-14H2,2-10H3/b17-11-/t18-,19-/m0/s1.
What are the key properties of [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate?
[(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate has a molecular weight of 366.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3S,5S)-5-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl] acetate is sourced from PubChem (CID 59097337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).