(4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one

C18H32O3Si — CID 11088646

IUPAC(4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=C(O)C(=O)/C(=C\C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-12-14(11-21-22(8,9)18(5,6)7)13(10-17(2,3)4)16(20)15(12)19/h10,14,19H,11H2,1-9H3/b13-10-/t14-/m1/s1
InChIKeyOOCATCFZEMBWKQ-QLKUMGTLSA-N
MW324.54 g/mol
LogP5.01
Rot. Bonds3

About (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one

(4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one (PubChem CID 11088646) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one
PubChem CID11088646
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=C(O)C(=O)/C(=C\C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-12-14(11-21-22(8,9)18(5,6)7)13(10-17(2,3)4)16(20)15(12)19/h10,14,19H,11H2,1-9H3/b13-10-/t14-/m1/s1
InChIKeyOOCATCFZEMBWKQ-QLKUMGTLSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
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 (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one (CID 11088646) is (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one is CC1=C(O)C(=O)/C(=C\C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one?
The InChIKey is OOCATCFZEMBWKQ-QLKUMGTLSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-12-14(11-21-22(8,9)18(5,6)7)13(10-17(2,3)4)16(20)15(12)19/h10,14,19H,11H2,1-9H3/b13-10-/t14-/m1/s1.
What are the key properties of (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one?
(4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one has a molecular weight of 324.54 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropylidene)-2-hydroxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11088646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).