[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C29H31F3N2O8 — CID 11261850

IUPAC[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@@](COC(=O)c3ccccc3)(CN3CCN(C(=O)C(F)(F)F)CC3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H31F3N2O8/c1-27(2)40-21-22(39-24(36)20-11-7-4-8-12-20)28(42-25(21)41-27,18-38-23(35)19-9-5-3-6-10-19)17-33-13-15-34(16-14-33)26(37)29(30,31)32/h3-12,21-22,25H,13-18H2,1-2H3/t21-,22-,25+,28-/m1/s1
InChIKeyFXSWHLGOGOVXMO-NQAWZUCOSA-N
MW592.57 g/mol
LogP3.02
Rot. Bonds7

About [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 11261850) has the molecular formula C29H31F3N2O8 and a molecular weight of 592.57 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID11261850
Molecular FormulaC29H31F3N2O8
Molecular Weight592.57 g/mol
Exact Mass592.20
IUPAC Name[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@@](COC(=O)c3ccccc3)(CN3CCN(C(=O)C(F)(F)F)CC3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H31F3N2O8/c1-27(2)40-21-22(39-24(36)20-11-7-4-8-12-20)28(42-25(21)41-27,18-38-23(35)19-9-5-3-6-10-19)17-33-13-15-34(16-14-33)26(37)29(30,31)32/h3-12,21-22,25H,13-18H2,1-2H3/t21-,22-,25+,28-/m1/s1
InChIKeyFXSWHLGOGOVXMO-NQAWZUCOSA-N
XLogP3.02
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 11261850) is [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CC1(C)O[C@H]2O[C@@](COC(=O)c3ccccc3)(CN3CCN(C(=O)C(F)(F)F)CC3)[C@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is FXSWHLGOGOVXMO-NQAWZUCOSA-N. The full InChI is InChI=1S/C29H31F3N2O8/c1-27(2)40-21-22(39-24(36)20-11-7-4-8-12-20)28(42-25(21)41-27,18-38-23(35)19-9-5-3-6-10-19)17-33-13-15-34(16-14-33)26(37)29(30,31)32/h3-12,21-22,25H,13-18H2,1-2H3/t21-,22-,25+,28-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 592.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 11261850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).