(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C14H24O4Si — CID 53386547

IUPAC(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(CO)C(=O)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C14H24O4Si/c1-5-19(6-2,7-3)18-11-8-10(9-15)12(16)14(4)13(11)17-14/h8,11,13,15H,5-7,9H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeyAATBMGMIYMAPGU-KWCYVHTRSA-N
MW284.43 g/mol
LogP2.04
Rot. Bonds6

About (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 53386547) has the molecular formula C14H24O4Si and a molecular weight of 284.43 g/mol. Its IUPAC name is (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID53386547
Molecular FormulaC14H24O4Si
Molecular Weight284.43 g/mol
Exact Mass284.14
IUPAC Name(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(CO)C(=O)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C14H24O4Si/c1-5-19(6-2,7-3)18-11-8-10(9-15)12(16)14(4)13(11)17-14/h8,11,13,15H,5-7,9H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeyAATBMGMIYMAPGU-KWCYVHTRSA-N
XLogP2.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 53386547) is (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC[Si](CC)(CC)O[C@@H]1C=C(CO)C(=O)[C@@]2(C)O[C@@H]12.
What is the InChIKey of (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is AATBMGMIYMAPGU-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H24O4Si/c1-5-19(6-2,7-3)18-11-8-10(9-15)12(16)14(4)13(11)17-14/h8,11,13,15H,5-7,9H2,1-4H3/t11-,13+,14-/m1/s1.
What are the key properties of (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 284.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-(hydroxymethyl)-1-methyl-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 53386547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).