methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate

C28H50F2O8Si2 — CID 11505385

IUPACmethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)(C1C(O[Si](C)(C)C(C)(C)C)CC2OC21)C1(OC)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)C2C1F
InChIInChI=1S/C28H50F2O8Si2/c1-25(2,3)39(9,10)37-16-13-15(31)21-19(16)23(29)28(34-8,36-21)27(30,24(32)33-7)20-17(14-18-22(20)35-18)38-40(11,12)26(4,5)6/h15-23,31H,13-14H2,1-12H3
InChIKeyLLOOIXQWPOTXCV-UHFFFAOYSA-N
MW608.87 g/mol
LogP4.90
Rot. Bonds8

About methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate

methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (PubChem CID 11505385) has the molecular formula C28H50F2O8Si2 and a molecular weight of 608.87 g/mol. Its IUPAC name is methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
PubChem CID11505385
Molecular FormulaC28H50F2O8Si2
Molecular Weight608.87 g/mol
Exact Mass608.30
IUPAC Namemethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)(C1C(O[Si](C)(C)C(C)(C)C)CC2OC21)C1(OC)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)C2C1F
InChIInChI=1S/C28H50F2O8Si2/c1-25(2,3)39(9,10)37-16-13-15(31)21-19(16)23(29)28(34-8,36-21)27(30,24(32)33-7)20-17(14-18-22(20)35-18)38-40(11,12)26(4,5)6/h15-23,31H,13-14H2,1-12H3
InChIKeyLLOOIXQWPOTXCV-UHFFFAOYSA-N
XLogP4.90
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate with MolForge

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Related Compounds

methyl (2R,3S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropanoate
CID 11733426
methyl (2E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-fluoromethylidene]-3-fluoro-6-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 11664227
methyl (2S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-2-(1-hydroxycyclohexyl)acetate
CID 10917499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The IUPAC name of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (CID 11505385) is methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate.
What is the SMILES notation for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The canonical SMILES for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate is COC(=O)C(F)(C1C(O[Si](C)(C)C(C)(C)C)CC2OC21)C1(OC)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)C2C1F.
What is the InChIKey of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The InChIKey is LLOOIXQWPOTXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50F2O8Si2/c1-25(2,3)39(9,10)37-16-13-15(31)21-19(16)23(29)28(34-8,36-21)27(30,24(32)33-7)20-17(14-18-22(20)35-18)38-40(11,12)26(4,5)6/h15-23,31H,13-14H2,1-12H3.
What are the key properties of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate has a molecular weight of 608.87 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-6-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-2-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate is sourced from PubChem (CID 11505385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).