cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one

C27H50O3Si2 — CID 11733520

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C27H50O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h17-18,21-22,24-25H,1,12-16,19H2,2-11H3/b18-17+/t22-,24-,25-/m1/s1
InChIKeyBJKWJVNZMRYWQJ-TXTKJOOXSA-N
MW478.87 g/mol
LogP8.05
Rot. Bonds7

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one (PubChem CID 11733520) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one
PubChem CID11733520
Molecular FormulaC27H50O3Si2
Molecular Weight478.87 g/mol
Exact Mass478.33
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C27H50O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h17-18,21-22,24-25H,1,12-16,19H2,2-11H3/b18-17+/t22-,24-,25-/m1/s1
InChIKeyBJKWJVNZMRYWQJ-TXTKJOOXSA-N
XLogP8.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 58.05
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one (CID 11733520) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one?
The InChIKey is BJKWJVNZMRYWQJ-TXTKJOOXSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h17-18,21-22,24-25H,1,12-16,19H2,2-11H3/b18-17+/t22-,24-,25-/m1/s1.
What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one has a molecular weight of 478.87 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 11733520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).