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

C14H24O5Si — CID 101238503

IUPAC(1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)OCC1=C(CO)[C@H](O)[C@@H]2O[C@H]2C1=O
InChIInChI=1S/C14H24O5Si/c1-14(2,3)20(4,5)18-7-9-8(6-15)10(16)12-13(19-12)11(9)17/h10,12-13,15-16H,6-7H2,1-5H3/t10-,12-,13-/m0/s1
InChIKeyRMCDYWMYUHEHLL-DRZSPHRISA-N
MW300.43 g/mol
LogP1.01
Rot. Bonds4

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

(1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101238503) has the molecular formula C14H24O5Si and a molecular weight of 300.43 g/mol. Its IUPAC name is (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID101238503
Molecular FormulaC14H24O5Si
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name(1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)OCC1=C(CO)[C@H](O)[C@@H]2O[C@H]2C1=O
InChIInChI=1S/C14H24O5Si/c1-14(2,3)20(4,5)18-7-9-8(6-15)10(16)12-13(19-12)11(9)17/h10,12-13,15-16H,6-7H2,1-5H3/t10-,12-,13-/m0/s1
InChIKeyRMCDYWMYUHEHLL-DRZSPHRISA-N
XLogP1.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.01
H-Bond Donors ≤ 52
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,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101238503) is (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)OCC1=C(CO)[C@H](O)[C@@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is RMCDYWMYUHEHLL-DRZSPHRISA-N. The full InChI is InChI=1S/C14H24O5Si/c1-14(2,3)20(4,5)18-7-9-8(6-15)10(16)12-13(19-12)11(9)17/h10,12-13,15-16H,6-7H2,1-5H3/t10-,12-,13-/m0/s1.
What are the key properties of (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 300.43 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101238503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).