(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol

C16H27FO5Si — CID 71114631

IUPAC(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol
SMILESCC1(C)O[C@H]2OC3[C@H](O[Si](C)(C)C(C)(C)C)C(F)=C[C@]3(O)[C@H]2O1
InChIInChI=1S/C16H27FO5Si/c1-14(2,3)23(6,7)22-10-9(17)8-16(18)11(10)19-13-12(16)20-15(4,5)21-13/h8,10-13,18H,1-7H3/t10-,11?,12+,13-,16-/m1/s1
InChIKeyGNYLJWBUNARSAO-VYPUVKRYSA-N
MW346.47 g/mol
LogP2.85
Rot. Bonds2

About (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol

(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol (PubChem CID 71114631) has the molecular formula C16H27FO5Si and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol.

Molecular Properties

Compound Name(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol
PubChem CID71114631
Molecular FormulaC16H27FO5Si
Molecular Weight346.47 g/mol
Exact Mass346.16
IUPAC Name(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol
SMILESCC1(C)O[C@H]2OC3[C@H](O[Si](C)(C)C(C)(C)C)C(F)=C[C@]3(O)[C@H]2O1
InChIInChI=1S/C16H27FO5Si/c1-14(2,3)23(6,7)22-10-9(17)8-16(18)11(10)19-13-12(16)20-15(4,5)21-13/h8,10-13,18H,1-7H3/t10-,11?,12+,13-,16-/m1/s1
InChIKeyGNYLJWBUNARSAO-VYPUVKRYSA-N
XLogP2.85
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol?
The IUPAC name of (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol (CID 71114631) is (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol.
What is the SMILES notation for (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol?
The canonical SMILES for (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol is CC1(C)O[C@H]2OC3[C@H](O[Si](C)(C)C(C)(C)C)C(F)=C[C@]3(O)[C@H]2O1.
What is the InChIKey of (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol?
The InChIKey is GNYLJWBUNARSAO-VYPUVKRYSA-N. The full InChI is InChI=1S/C16H27FO5Si/c1-14(2,3)23(6,7)22-10-9(17)8-16(18)11(10)19-13-12(16)20-15(4,5)21-13/h8,10-13,18H,1-7H3/t10-,11?,12+,13-,16-/m1/s1.
What are the key properties of (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol?
(1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol has a molecular weight of 346.47 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-1-ol is sourced from PubChem (CID 71114631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).