(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

C25H47FO5Si2 — CID 101270025

IUPAC(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
SMILESCC(C)[Si](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)(C(C)C)C(C)C
InChIInChI=1S/C25H47FO5Si2/c1-14(2)32(15(3)4,16(5)6)28-13-17-20(22-18-19(21(18)29-17)23(27)30-22)31-33(26,24(7,8)9)25(10,11)12/h14-22H,13H2,1-12H3/t17-,18-,19?,20-,21-,22-/m1/s1
InChIKeyLCDSTBKBZOSORI-BIUKEYNWSA-N
MW502.82 g/mol
LogP6.51
Rot. Bonds8

About (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

(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 (PubChem CID 101270025) has the molecular formula C25H47FO5Si2 and a molecular weight of 502.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101270025
Molecular FormulaC25H47FO5Si2
Molecular Weight502.82 g/mol
Exact Mass502.29
IUPAC Name(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
SMILESCC(C)[Si](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)(C(C)C)C(C)C
InChIInChI=1S/C25H47FO5Si2/c1-14(2)32(15(3)4,16(5)6)28-13-17-20(22-18-19(21(18)29-17)23(27)30-22)31-33(26,24(7,8)9)25(10,11)12/h14-22H,13H2,1-12H3/t17-,18-,19?,20-,21-,22-/m1/s1
InChIKeyLCDSTBKBZOSORI-BIUKEYNWSA-N
XLogP6.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
(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-8-oxo-3,7-dioxatricyclo[4.3.0.02,9]nonan-4-yl]methyl acetate
CID 101255573
[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
[4-Acetyl-2-[[ethyl-di(propan-2-yl)silyl]oxymethyl]-6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917220
(3S)-3-[(3S)-5-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-triethylsilyloxyoxolan-2-yl]butanoic acid
CID 173783751
methyl 2-[(4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847518
methyl 2-[(4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847554
(4S)-5-[2-[(2R,3S)-3-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-1-triethylsilyloxyethyl]-4-methyloxolan-2-one
CID 173962133

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](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)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is LCDSTBKBZOSORI-BIUKEYNWSA-N. The full InChI is InChI=1S/C25H47FO5Si2/c1-14(2)32(15(3)4,16(5)6)28-13-17-20(22-18-19(21(18)29-17)23(27)30-22)31-33(26,24(7,8)9)25(10,11)12/h14-22H,13H2,1-12H3/t17-,18-,19?,20-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.82 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101270025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).