[(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate

C30H41FO9 — CID 164673705

IUPAC[(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate
SMILESCCOC(=O)C(/C=C(/CF)c1ccc(C(=O)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@H]2OCC(C)(C)O2)cc1)(CC)CC
InChIInChI=1S/C30H41FO9/c1-8-30(9-2,27(33)34-10-3)15-20(16-31)18-11-13-19(14-12-18)24(32)36-21-22(25-35-17-28(4,5)39-25)37-26-23(21)38-29(6,7)40-26/h11-15,21-23,25-26H,8-10,16-17H2,1-7H3/b20-15-/t21-,22-,23+,25+,26+/m1/s1
InChIKeyIAFDCWSMTMRMKB-NWLMLTKJSA-N
MW564.65 g/mol
LogP4.96
Rot. Bonds10

About [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate

[(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate (PubChem CID 164673705) has the molecular formula C30H41FO9 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate.

Molecular Properties

Compound Name[(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate
PubChem CID164673705
Molecular FormulaC30H41FO9
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC Name[(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate
SMILESCCOC(=O)C(/C=C(/CF)c1ccc(C(=O)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@H]2OCC(C)(C)O2)cc1)(CC)CC
InChIInChI=1S/C30H41FO9/c1-8-30(9-2,27(33)34-10-3)15-20(16-31)18-11-13-19(14-12-18)24(32)36-21-22(25-35-17-28(4,5)39-25)37-26-23(21)38-29(6,7)40-26/h11-15,21-23,25-26H,8-10,16-17H2,1-7H3/b20-15-/t21-,22-,23+,25+,26+/m1/s1
InChIKeyIAFDCWSMTMRMKB-NWLMLTKJSA-N
XLogP4.96
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate?
The IUPAC name of [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate (CID 164673705) is [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate.
What is the SMILES notation for [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate?
The canonical SMILES for [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate is CCOC(=O)C(/C=C(/CF)c1ccc(C(=O)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@H]2OCC(C)(C)O2)cc1)(CC)CC.
What is the InChIKey of [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate?
The InChIKey is IAFDCWSMTMRMKB-NWLMLTKJSA-N. The full InChI is InChI=1S/C30H41FO9/c1-8-30(9-2,27(33)34-10-3)15-20(16-31)18-11-13-19(14-12-18)24(32)36-21-22(25-35-17-28(4,5)39-25)37-26-23(21)38-29(6,7)40-26/h11-15,21-23,25-26H,8-10,16-17H2,1-7H3/b20-15-/t21-,22-,23+,25+,26+/m1/s1.
What are the key properties of [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate?
[(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate has a molecular weight of 564.65 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,6aS)-5-[(2S)-4,4-dimethyl-1,3-dioxolan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate is sourced from PubChem (CID 164673705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).