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

C27H46F2O7Si2 — CID 11664227

IUPACmethyl (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
SMILESCOC(=O)C1(F)/C(=C(\F)C2C(O[Si](C)(C)C(C)(C)C)CC3OC32)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C27H46F2O7Si2/c1-25(2,3)37(8,9)35-15-13-17-22(33-17)18(15)20(28)23-27(29,24(31)32-7)19-16(12-14(30)21(19)34-23)36-38(10,11)26(4,5)6/h14-19,21-22,30H,12-13H2,1-11H3/b23-20+
InChIKeyXFCPPUQVOFJZSZ-BSYVCWPDSA-N
MW576.83 g/mol
LogP5.40
Rot. Bonds6

About 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

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 (PubChem CID 11664227) has the molecular formula C27H46F2O7Si2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11664227
Molecular FormulaC27H46F2O7Si2
Molecular Weight576.83 g/mol
Exact Mass576.28
IUPAC Namemethyl (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
SMILESCOC(=O)C1(F)/C(=C(\F)C2C(O[Si](C)(C)C(C)(C)C)CC3OC32)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C27H46F2O7Si2/c1-25(2,3)37(8,9)35-15-13-17-22(33-17)18(15)20(28)23-27(29,24(31)32-7)19-16(12-14(30)21(19)34-23)36-38(10,11)26(4,5)6/h14-19,21-22,30H,12-13H2,1-11H3/b23-20+
InChIKeyXFCPPUQVOFJZSZ-BSYVCWPDSA-N
XLogP5.40
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(F)/C(=C(\F)C2C(O[Si](C)(C)C(C)(C)C)CC3OC32)OC2C(O)CC(O[Si](C)(C)C(C)(C)C)C21.
What is the InChIKey of 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?
The InChIKey is XFCPPUQVOFJZSZ-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H46F2O7Si2/c1-25(2,3)37(8,9)35-15-13-17-22(33-17)18(15)20(28)23-27(29,24(31)32-7)19-16(12-14(30)21(19)34-23)36-38(10,11)26(4,5)6/h14-19,21-22,30H,12-13H2,1-11H3/b23-20+.
What are the key properties of 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?
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 has a molecular weight of 576.83 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11664227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).