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

C28H34N2O7 — CID 11785523

IUPAC[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCN1CCN(C[C@]2(COC(=O)c3ccccc3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)CC1
InChIInChI=1S/C28H34N2O7/c1-27(2)35-22-23(34-25(32)21-12-8-5-9-13-21)28(37-26(22)36-27,18-30-16-14-29(3)15-17-30)19-33-24(31)20-10-6-4-7-11-20/h4-13,22-23,26H,14-19H2,1-3H3/t22-,23-,26+,28-/m1/s1
InChIKeySAEHQFMFGGPOPI-PKFNMVSESA-N
MW510.59 g/mol
LogP2.56
Rot. Bonds7

About [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 11785523) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID11785523
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCN1CCN(C[C@]2(COC(=O)c3ccccc3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)CC1
InChIInChI=1S/C28H34N2O7/c1-27(2)35-22-23(34-25(32)21-12-8-5-9-13-21)28(37-26(22)36-27,18-30-16-14-29(3)15-17-30)19-33-24(31)20-10-6-4-7-11-20/h4-13,22-23,26H,14-19H2,1-3H3/t22-,23-,26+,28-/m1/s1
InChIKeySAEHQFMFGGPOPI-PKFNMVSESA-N
XLogP2.56
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 11785523) is [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CN1CCN(C[C@]2(COC(=O)c3ccccc3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2ccccc2)CC1.
What is the InChIKey of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is SAEHQFMFGGPOPI-PKFNMVSESA-N. The full InChI is InChI=1S/C28H34N2O7/c1-27(2)35-22-23(34-25(32)21-12-8-5-9-13-21)28(37-26(22)36-27,18-30-16-14-29(3)15-17-30)19-33-24(31)20-10-6-4-7-11-20/h4-13,22-23,26H,14-19H2,1-3H3/t22-,23-,26+,28-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 510.59 g/mol, XLogP of 2.56, 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-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 11785523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).