6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one

C18H28O4Si — CID 22499793

IUPAC6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(O)(C#C[Si](C)(C)C)C2CCCC2)O1
InChIInChI=1S/C18H28O4Si/c1-17(2)21-15(12-16(19)22-17)13-18(20,10-11-23(3,4)5)14-8-6-7-9-14/h12,14,20H,6-9,13H2,1-5H3
InChIKeyIEQVMIBQUXHVPX-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.37
Rot. Bonds3

About 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 22499793) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID22499793
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(O)(C#C[Si](C)(C)C)C2CCCC2)O1
InChIInChI=1S/C18H28O4Si/c1-17(2)21-15(12-16(19)22-17)13-18(20,10-11-23(3,4)5)14-8-6-7-9-14/h12,14,20H,6-9,13H2,1-5H3
InChIKeyIEQVMIBQUXHVPX-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 22499793) is 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(CC(O)(C#C[Si](C)(C)C)C2CCCC2)O1.
What is the InChIKey of 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is IEQVMIBQUXHVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-17(2)21-15(12-16(19)22-17)13-18(20,10-11-23(3,4)5)14-8-6-7-9-14/h12,14,20H,6-9,13H2,1-5H3.
What are the key properties of 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 336.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopentyl-2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 22499793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).