(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

C16H26FIO4Si — CID 11305611

IUPAC(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
SMILESCC(C)(C)[Si](F)(O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H](O[C@@H]1CI)[C@H]23)C(C)(C)C
InChIInChI=1S/C16H26FIO4Si/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/h8-13H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyRYBOAQDMPMLLFL-PCEBWVJKSA-N
MW456.37 g/mol
LogP3.76
Rot. Bonds3

About (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

(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 (PubChem CID 11305611) has the molecular formula C16H26FIO4Si and a molecular weight of 456.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11305611
Molecular FormulaC16H26FIO4Si
Molecular Weight456.37 g/mol
Exact Mass456.06
IUPAC Name(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
SMILESCC(C)(C)[Si](F)(O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H](O[C@@H]1CI)[C@H]23)C(C)(C)C
InChIInChI=1S/C16H26FIO4Si/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/h8-13H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKeyRYBOAQDMPMLLFL-PCEBWVJKSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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,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
[(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
(1S,2R,5S,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 11278837
(1S,2R,5R,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 11313404
ethyl (1S,3R,5S,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 71724089
(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101270023

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](F)(O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H](O[C@@H]1CI)[C@H]23)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is RYBOAQDMPMLLFL-PCEBWVJKSA-N. The full InChI is InChI=1S/C16H26FIO4Si/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/h8-13H,7H2,1-6H3/t8-,9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11305611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).