5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one

C20H34O5Si — CID 14561945

IUPAC5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one
SMILESCC/C=C\[C@@H]1OC(C)O[C@@H]1C1=C(C)C(=O)C(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C20H34O5Si/c1-9-10-11-15-19(24-14(3)23-15)18-13(2)17(21)16(25-18)12-22-26(7,8)20(4,5)6/h10-11,14-16,19H,9,12H2,1-8H3/b11-10-/t14?,15-,16?,19-/m0/s1
InChIKeyNLCAJXJTXYQNAN-GOSNIHFKSA-N
MW382.57 g/mol
LogP4.35
Rot. Bonds6

About 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one

5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one (PubChem CID 14561945) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one.

Molecular Properties

Compound Name5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one
PubChem CID14561945
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one
SMILESCC/C=C\[C@@H]1OC(C)O[C@@H]1C1=C(C)C(=O)C(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C20H34O5Si/c1-9-10-11-15-19(24-14(3)23-15)18-13(2)17(21)16(25-18)12-22-26(7,8)20(4,5)6/h10-11,14-16,19H,9,12H2,1-8H3/b11-10-/t14?,15-,16?,19-/m0/s1
InChIKeyNLCAJXJTXYQNAN-GOSNIHFKSA-N
XLogP4.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
The IUPAC name of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one (CID 14561945) is 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one.
What is the SMILES notation for 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
The canonical SMILES for 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one is CC/C=C\[C@@H]1OC(C)O[C@@H]1C1=C(C)C(=O)C(CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
The InChIKey is NLCAJXJTXYQNAN-GOSNIHFKSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-9-10-11-15-19(24-14(3)23-15)18-13(2)17(21)16(25-18)12-22-26(7,8)20(4,5)6/h10-11,14-16,19H,9,12H2,1-8H3/b11-10-/t14?,15-,16?,19-/m0/s1.
What are the key properties of 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one has a molecular weight of 382.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S)-5-[(Z)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one is sourced from PubChem (CID 14561945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).