[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

C27H43NO8Si — CID 10768731

IUPAC[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H43NO8Si/c1-25(2,3)36-24(30)28-18(16-31-37(9,10)26(4,5)6)19-20-21(35-27(7,8)34-20)23(32-19)33-22(29)17-14-12-11-13-15-17/h11-15,18-21,23H,16H2,1-10H3,(H,28,30)/t18-,19-,20+,21+,23-/m1/s1
InChIKeyAMJGGYOMRLLBPX-UNRHHUQTSA-N
MW537.73 g/mol
LogP5.00
Rot. Bonds7

About [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (PubChem CID 10768731) has the molecular formula C27H43NO8Si and a molecular weight of 537.73 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
PubChem CID10768731
Molecular FormulaC27H43NO8Si
Molecular Weight537.73 g/mol
Exact Mass537.28
IUPAC Name[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H43NO8Si/c1-25(2,3)36-24(30)28-18(16-31-37(9,10)26(4,5)6)19-20-21(35-27(7,8)34-20)23(32-19)33-22(29)17-14-12-11-13-15-17/h11-15,18-21,23H,16H2,1-10H3,(H,28,30)/t18-,19-,20+,21+,23-/m1/s1
InChIKeyAMJGGYOMRLLBPX-UNRHHUQTSA-N
XLogP5.00
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The IUPAC name of [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (CID 10768731) is [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.
What is the SMILES notation for [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The canonical SMILES for [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The InChIKey is AMJGGYOMRLLBPX-UNRHHUQTSA-N. The full InChI is InChI=1S/C27H43NO8Si/c1-25(2,3)36-24(30)28-18(16-31-37(9,10)26(4,5)6)19-20-21(35-27(7,8)34-20)23(32-19)33-22(29)17-14-12-11-13-15-17/h11-15,18-21,23H,16H2,1-10H3,(H,28,30)/t18-,19-,20+,21+,23-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate has a molecular weight of 537.73 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is sourced from PubChem (CID 10768731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).