2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one

C18H30O6Si — CID 158781535

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1=CC(O)CC1=O.O=C1CC(O)C=C1CO
InChIInChI=1S/C12H22O3Si.C6H8O3/c1-12(2,3)16(4,5)15-8-9-6-10(13)7-11(9)14;7-3-4-1-5(8)2-6(4)9/h6,10,13H,7-8H2,1-5H3;1,5,7-8H,2-3H2
InChIKeyIRDIYPJXXFCWIS-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.51
Rot. Bonds4

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one (PubChem CID 158781535) has the molecular formula C18H30O6Si and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
PubChem CID158781535
Molecular FormulaC18H30O6Si
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1=CC(O)CC1=O.O=C1CC(O)C=C1CO
InChIInChI=1S/C12H22O3Si.C6H8O3/c1-12(2,3)16(4,5)15-8-9-6-10(13)7-11(9)14;7-3-4-1-5(8)2-6(4)9/h6,10,13H,7-8H2,1-5H3;1,5,7-8H,2-3H2
InChIKeyIRDIYPJXXFCWIS-UHFFFAOYSA-N
XLogP1.51
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one (CID 158781535) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)OCC1=CC(O)CC1=O.O=C1CC(O)C=C1CO.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one?
The InChIKey is IRDIYPJXXFCWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3Si.C6H8O3/c1-12(2,3)16(4,5)15-8-9-6-10(13)7-11(9)14;7-3-4-1-5(8)2-6(4)9/h6,10,13H,7-8H2,1-5H3;1,5,7-8H,2-3H2.
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one has a molecular weight of 370.52 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclopent-2-en-1-one;4-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 158781535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).