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

C13H24O4Si — CID 101175781

IUPAC(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC(CO)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C13H24O4Si/c1-4-18(5-2,6-3)17-10-7-9(8-14)11(15)13-12(10)16-13/h9-10,12-14H,4-8H2,1-3H3/t9?,10-,12+,13-/m1/s1
InChIKeyIKUASPWDMFMSSM-AABPYCQOSA-N
MW272.42 g/mol
LogP1.73
Rot. Bonds6

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

(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 101175781) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID101175781
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC(CO)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C13H24O4Si/c1-4-18(5-2,6-3)17-10-7-9(8-14)11(15)13-12(10)16-13/h9-10,12-14H,4-8H2,1-3H3/t9?,10-,12+,13-/m1/s1
InChIKeyIKUASPWDMFMSSM-AABPYCQOSA-N
XLogP1.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.73
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'}

Analyze (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Related Compounds

(3S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-oxaspiro[2.5]octan-4-one
CID 16126374
2-[(1R,2R,6S)-5-oxo-2-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetaldehyde
CID 146166842
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 15720346
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 142751990
(1S,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 173807238
(6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 173808270
methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 10615353
(3S,5R,6R)-5-methoxy-6-triethylsilyloxy-1-oxaspiro[2.5]octan-4-one
CID 11098142
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11119235
methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 11209352

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one (CID 101175781) is (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one is CC[Si](CC)(CC)O[C@@H]1CC(CO)C(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is IKUASPWDMFMSSM-AABPYCQOSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-4-18(5-2,6-3)17-10-7-9(8-14)11(15)13-12(10)16-13/h9-10,12-14H,4-8H2,1-3H3/t9?,10-,12+,13-/m1/s1.
What are the key properties of (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 272.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-(hydroxymethyl)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 101175781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).