ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate

C28H37FO6Si — CID 102260339

IUPACethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
SMILESCCOC(=O)[C@@]1(F)C[C@@H]2OC(C)(C)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C28H37FO6Si/c1-7-31-25(30)28(29)18-22-24(35-28)23(34-27(5,6)33-22)19-32-36(26(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-24H,7,18-19H2,1-6H3/t22-,23+,24+,28+/m0/s1
InChIKeyPVHPSXYJSHATGB-GOIZPCHYSA-N
MW516.68 g/mol
LogP4.10
Rot. Bonds7

About ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate

ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 102260339) has the molecular formula C28H37FO6Si and a molecular weight of 516.68 g/mol. Its IUPAC name is ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID102260339
Molecular FormulaC28H37FO6Si
Molecular Weight516.68 g/mol
Exact Mass516.23
IUPAC Nameethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
SMILESCCOC(=O)[C@@]1(F)C[C@@H]2OC(C)(C)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C28H37FO6Si/c1-7-31-25(30)28(29)18-22-24(35-28)23(34-27(5,6)33-22)19-32-36(26(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-24H,7,18-19H2,1-6H3/t22-,23+,24+,28+/m0/s1
InChIKeyPVHPSXYJSHATGB-GOIZPCHYSA-N
XLogP4.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Related Compounds

Ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831281
Ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831284
[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexan-3-yl] hex-5-enoate
CID 11541653
methyl (4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 10032920
(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11430603
methyl (2R)-2-[(4R,5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 15755732
(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]oxolan-2-one
CID 71523783
(3aS,4S,7aS)-4-[2-[tert-butyl(diphenyl)silyl]oxypropyl]spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-one
CID 101858320
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 102183390
Ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831191
Ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831282
Ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831283

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate (CID 102260339) is ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate is CCOC(=O)[C@@]1(F)C[C@@H]2OC(C)(C)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is PVHPSXYJSHATGB-GOIZPCHYSA-N. The full InChI is InChI=1S/C28H37FO6Si/c1-7-31-25(30)28(29)18-22-24(35-28)23(34-27(5,6)33-22)19-32-36(26(2,3)4,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-24H,7,18-19H2,1-6H3/t22-,23+,24+,28+/m0/s1.
What are the key properties of ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate?
ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR,6S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 102260339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).