[(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate

C25H22N2O8 — CID 11134586

IUPAC[(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate
SMILESCc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H]([C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)O[C@H]12
InChIInChI=1S/C25H22N2O8/c1-14-12-27-22-20(35-25(27)26-21(14)29)18(28)19(34-22)17(33-24(31)16-10-6-3-7-11-16)13-32-23(30)15-8-4-2-5-9-15/h2-12,17-20,22,28H,13H2,1H3/t17-,18-,19-,20+,22-/m1/s1
InChIKeyXJTQHJGITLSCMW-MMXRJIGESA-N
MW478.46 g/mol
LogP1.65
Rot. Bonds6

About [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate

[(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate (PubChem CID 11134586) has the molecular formula C25H22N2O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate
PubChem CID11134586
Molecular FormulaC25H22N2O8
Molecular Weight478.46 g/mol
Exact Mass478.14
IUPAC Name[(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate
SMILESCc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H]([C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)O[C@H]12
InChIInChI=1S/C25H22N2O8/c1-14-12-27-22-20(35-25(27)26-21(14)29)18(28)19(34-22)17(33-24(31)16-10-6-3-7-11-16)13-32-23(30)15-8-4-2-5-9-15/h2-12,17-20,22,28H,13H2,1H3/t17-,18-,19-,20+,22-/m1/s1
InChIKeyXJTQHJGITLSCMW-MMXRJIGESA-N
XLogP1.65
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate (CID 11134586) is [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate is Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H]([C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)O[C@H]12.
What is the InChIKey of [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate?
The InChIKey is XJTQHJGITLSCMW-MMXRJIGESA-N. The full InChI is InChI=1S/C25H22N2O8/c1-14-12-27-22-20(35-25(27)26-21(14)29)18(28)19(34-22)17(33-24(31)16-10-6-3-7-11-16)13-32-23(30)15-8-4-2-5-9-15/h2-12,17-20,22,28H,13H2,1H3/t17-,18-,19-,20+,22-/m1/s1.
What are the key properties of [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate?
[(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate has a molecular weight of 478.46 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-2-[(2R,4S,5R,6S)-5-hydroxy-11-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]ethyl] benzoate is sourced from PubChem (CID 11134586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).