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

C17H28O5Si — CID 11233108

IUPAC(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=CC[C@]12O[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=C(CO)[C@@H]2O
InChIInChI=1S/C17H28O5Si/c1-7-8-17-14(20)11(9-18)12(13(19)15(17)22-17)10-21-23(5,6)16(2,3)4/h7,14-15,18,20H,1,8-10H2,2-6H3/t14-,15-,17+/m0/s1
InChIKeyUFFUHHGXECHORV-YQQAZPJKSA-N
MW340.49 g/mol
LogP1.95
Rot. Bonds6

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

(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11233108) has the molecular formula C17H28O5Si and a molecular weight of 340.49 g/mol. Its IUPAC name is (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11233108
Molecular FormulaC17H28O5Si
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=CC[C@]12O[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=C(CO)[C@@H]2O
InChIInChI=1S/C17H28O5Si/c1-7-8-17-14(20)11(9-18)12(13(19)15(17)22-17)10-21-23(5,6)16(2,3)4/h7,14-15,18,20H,1,8-10H2,2-6H3/t14-,15-,17+/m0/s1
InChIKeyUFFUHHGXECHORV-YQQAZPJKSA-N
XLogP1.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11233108) is (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=CC[C@]12O[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=C(CO)[C@@H]2O.
What is the InChIKey of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is UFFUHHGXECHORV-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H28O5Si/c1-7-8-17-14(20)11(9-18)12(13(19)15(17)22-17)10-21-23(5,6)16(2,3)4/h7,14-15,18,20H,1,8-10H2,2-6H3/t14-,15-,17+/m0/s1.
What are the key properties of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 340.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11233108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).