cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one

C25H44O3Si2 — CID 12047288

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#CC1(O[Si](CC)(CC)CC)CCCC1
InChIInChI=1S/C25H44O3Si2/c1-10-30(11-2,12-3)28-25(16-13-14-17-25)18-15-21-20(4)22(26)19-23(21)27-29(8,9)24(5,6)7/h21,23H,4,10-14,16-17,19H2,1-3,5-9H3/t21-,23-/m1/s1
InChIKeyUOVPJWXXCPJICO-FYYLOGMGSA-N
MW448.80 g/mol
LogP6.86
Rot. Bonds7

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one (PubChem CID 12047288) has the molecular formula C25H44O3Si2 and a molecular weight of 448.80 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one
PubChem CID12047288
Molecular FormulaC25H44O3Si2
Molecular Weight448.80 g/mol
Exact Mass448.28
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#CC1(O[Si](CC)(CC)CC)CCCC1
InChIInChI=1S/C25H44O3Si2/c1-10-30(11-2,12-3)28-25(16-13-14-17-25)18-15-21-20(4)22(26)19-23(21)27-29(8,9)24(5,6)7/h21,23H,4,10-14,16-17,19H2,1-3,5-9H3/t21-,23-/m1/s1
InChIKeyUOVPJWXXCPJICO-FYYLOGMGSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.86
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'}, {'alert_name': 'triple_bond', '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-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one (CID 12047288) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#CC1(O[Si](CC)(CC)CC)CCCC1.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one?
The InChIKey is UOVPJWXXCPJICO-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H44O3Si2/c1-10-30(11-2,12-3)28-25(16-13-14-17-25)18-15-21-20(4)22(26)19-23(21)27-29(8,9)24(5,6)7/h21,23H,4,10-14,16-17,19H2,1-3,5-9H3/t21-,23-/m1/s1.
What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one has a molecular weight of 448.80 g/mol, XLogP of 6.86, 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-2-methylidene-3-[2-(1-triethylsilyloxycyclopentyl)ethynyl]cyclopentan-1-one is sourced from PubChem (CID 12047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).