(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one

C16H27FO5Si — CID 11382416

IUPAC(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
SMILESCC(C)(C)[Si](F)(O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H](O[C@@H]1CO)[C@H]23)C(C)(C)C
InChIInChI=1S/C16H27FO5Si/c1-15(2,3)23(17,16(4,5)6)22-11-8(7-18)20-12-9-10(12)14(19)21-13(9)11/h8-13,18H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyHCXCTGXBYGOFME-PCEBWVJKSA-N
MW346.47 g/mol
LogP2.31
Rot. Bonds3

About (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one

(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one (PubChem CID 11382416) has the molecular formula C16H27FO5Si and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one.

Molecular Properties

Compound Name(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
PubChem CID11382416
Molecular FormulaC16H27FO5Si
Molecular Weight346.47 g/mol
Exact Mass346.16
IUPAC Name(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
SMILESCC(C)(C)[Si](F)(O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H](O[C@@H]1CO)[C@H]23)C(C)(C)C
InChIInChI=1S/C16H27FO5Si/c1-15(2,3)23(17,16(4,5)6)22-11-8(7-18)20-12-9-10(12)14(19)21-13(9)11/h8-13,18H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyHCXCTGXBYGOFME-PCEBWVJKSA-N
XLogP2.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one with MolForge

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Related Compounds

(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
(1R,2R,4S,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(iodomethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11305611
[(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-8-oxo-3,7-dioxatricyclo[4.3.0.02,9]nonan-4-yl]methyl acetate
CID 101255573
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-[tri(propan-2-yl)silyloxymethyl]-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101270025
methyl 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847235
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
CID 11290514
1-[(1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decan-3-yl]butan-1-one
CID 57954307
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
methyl (1R,2S,3S,4S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 57954314
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316
ethyl (1R,2S,3S,4S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 57954318

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
The IUPAC name of (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one (CID 11382416) is (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one.
What is the SMILES notation for (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
The canonical SMILES for (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one is CC(C)(C)[Si](F)(O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H](O[C@@H]1CO)[C@H]23)C(C)(C)C.
What is the InChIKey of (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
The InChIKey is HCXCTGXBYGOFME-PCEBWVJKSA-N. The full InChI is InChI=1S/C16H27FO5Si/c1-15(2,3)23(17,16(4,5)6)22-11-8(7-18)20-12-9-10(12)14(19)21-13(9)11/h8-13,18H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one has a molecular weight of 346.47 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one is sourced from PubChem (CID 11382416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).