cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one

C27H52O3Si2 — CID 70152670

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC1(O[Si](C)(C)C(C)(C)C)CCCCC1
InChIInChI=1S/C27H52O3Si2/c1-21-22(24(20-23(21)28)29-31(8,9)25(2,3)4)16-15-19-27(17-13-12-14-18-27)30-32(10,11)26(5,6)7/h22,24H,1,12-20H2,2-11H3/t22-,24-/m1/s1
InChIKeyOJPQJNSNOOYZHJ-ISKFKSNPSA-N
MW480.88 g/mol
LogP8.42
Rot. Bonds8

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one (PubChem CID 70152670) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one
PubChem CID70152670
Molecular FormulaC27H52O3Si2
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC1(O[Si](C)(C)C(C)(C)C)CCCCC1
InChIInChI=1S/C27H52O3Si2/c1-21-22(24(20-23(21)28)29-31(8,9)25(2,3)4)16-15-19-27(17-13-12-14-18-27)30-32(10,11)26(5,6)7/h22,24H,1,12-20H2,2-11H3/t22-,24-/m1/s1
InChIKeyOJPQJNSNOOYZHJ-ISKFKSNPSA-N
XLogP8.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one (CID 70152670) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC1(O[Si](C)(C)C(C)(C)C)CCCCC1.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one?
The InChIKey is OJPQJNSNOOYZHJ-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-21-22(24(20-23(21)28)29-31(8,9)25(2,3)4)16-15-19-27(17-13-12-14-18-27)30-32(10,11)26(5,6)7/h22,24H,1,12-20H2,2-11H3/t22-,24-/m1/s1.
What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one has a molecular weight of 480.88 g/mol, XLogP of 8.42, 8 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-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 70152670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).