(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C13H22O4Si — CID 11357720

IUPAC(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-9-6-8(7-14)10(15)12-11(9)16-12/h6,9,11-12,14H,7H2,1-5H3/t9-,11+,12-/m0/s1
InChIKeyBMICXRWFQVKQCW-WCQGTBRESA-N
MW270.40 g/mol
LogP1.65
Rot. Bonds3

About (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11357720) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11357720
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-9-6-8(7-14)10(15)12-11(9)16-12/h6,9,11-12,14H,7H2,1-5H3/t9-,11+,12-/m0/s1
InChIKeyBMICXRWFQVKQCW-WCQGTBRESA-N
XLogP1.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.65
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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Related Compounds

Isoepoxydon
CID 331736
Parasitenone
CID 636767
Panepoxydone
CID 11148494
Epoxydon
CID 72629
(1S,2R,6S)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one
CID 73055
(1s,5r,6s)-4-[(1e)-1-Hepten-1-yl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11414080
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10464548
Panepoxydon
CID 10130519
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 13019118
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-en-1-yl)-7-oxabicyclo(4.1.0)hept-3-en-2-one
CID 161704
(1R,5S,6R)-3-[(E)-hex-1-enyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 44348289
7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-3-(hydroxymethyl)-
CID 185584

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11357720) is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)C(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is BMICXRWFQVKQCW-WCQGTBRESA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(4,5)17-9-6-8(7-14)10(15)12-11(9)16-12/h6,9,11-12,14H,7H2,1-5H3/t9-,11+,12-/m0/s1.
What are the key properties of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 270.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11357720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).