[(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

C18H29FO6Si — CID 101255573

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H]2C3C(=O)O[C@@H]([C@@H]1O[Si](F)(C(C)(C)C)C(C)(C)C)[C@H]32
InChIInChI=1S/C18H29FO6Si/c1-9(20)22-8-10-13(15-11-12(14(11)23-10)16(21)24-15)25-26(19,17(2,3)4)18(5,6)7/h10-15H,8H2,1-7H3/t10-,11-,12?,13-,14-,15-/m1/s1
InChIKeyZWDLCSPHIDRRSG-BDKZPBHDSA-N
MW388.51 g/mol
LogP2.89
Rot. Bonds4

About [(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

[(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 (PubChem CID 101255573) has the molecular formula C18H29FO6Si and a molecular weight of 388.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101255573
Molecular FormulaC18H29FO6Si
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H]2C3C(=O)O[C@@H]([C@@H]1O[Si](F)(C(C)(C)C)C(C)(C)C)[C@H]32
InChIInChI=1S/C18H29FO6Si/c1-9(20)22-8-10-13(15-11-12(14(11)23-10)16(21)24-15)25-26(19,17(2,3)4)18(5,6)7/h10-15H,8H2,1-7H3/t10-,11-,12?,13-,14-,15-/m1/s1
InChIKeyZWDLCSPHIDRRSG-BDKZPBHDSA-N
XLogP2.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-5-[ditert-butyl(fluoro)silyl]oxy-8-oxo-3,7-dioxatricyclo[4.3.0.02,9]nonan-4-yl]methyl acetate 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,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-4-[tri(propan-2-yl)silyloxymethyl]-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101270025
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
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
ethyl (1R,2S,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,9-dimethyl-5,8,10-trioxatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 11069112
(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,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-8-oxo-3,7-dioxatricyclo[4.3.0.02,9]nonan-4-yl]methyl acetate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H]2C3C(=O)O[C@@H]([C@@H]1O[Si](F)(C(C)(C)C)C(C)(C)C)[C@H]32.
What is the InChIKey of [(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?
The InChIKey is ZWDLCSPHIDRRSG-BDKZPBHDSA-N. The full InChI is InChI=1S/C18H29FO6Si/c1-9(20)22-8-10-13(15-11-12(14(11)23-10)16(21)24-15)25-26(19,17(2,3)4)18(5,6)7/h10-15H,8H2,1-7H3/t10-,11-,12?,13-,14-,15-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.51 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101255573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).