(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C14H22O5Si — CID 101238502

IUPAC(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC(C)(C)[Si](C)(C)OCC1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C14H22O5Si/c1-14(2,3)20(4,5)18-7-9-8(6-15)10(16)12-13(19-12)11(9)17/h12-13,15H,6-7H2,1-5H3/t12-,13+/m1/s1
InChIKeyTYNOOBZOZZGBOJ-OLZOCXBDSA-N
MW298.41 g/mol
LogP1.22
Rot. Bonds4

About (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 101238502) has the molecular formula C14H22O5Si and a molecular weight of 298.41 g/mol. Its IUPAC name is (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID101238502
Molecular FormulaC14H22O5Si
Molecular Weight298.41 g/mol
Exact Mass298.12
IUPAC Name(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC(C)(C)[Si](C)(C)OCC1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C14H22O5Si/c1-14(2,3)20(4,5)18-7-9-8(6-15)10(16)12-13(19-12)11(9)17/h12-13,15H,6-7H2,1-5H3/t12-,13+/m1/s1
InChIKeyTYNOOBZOZZGBOJ-OLZOCXBDSA-N
XLogP1.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 101238502) is (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC(C)(C)[Si](C)(C)OCC1=C(CO)C(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is TYNOOBZOZZGBOJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22O5Si/c1-14(2,3)20(4,5)18-7-9-8(6-15)10(16)12-13(19-12)11(9)17/h12-13,15H,6-7H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 298.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 101238502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).