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

C36H30N2O6 — CID 23240504

IUPAC[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate
SMILESCc1cn2c(nc1=O)O[C@H]1[C@H](OC(=O)c3ccccc3)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12
InChIInChI=1S/C36H30N2O6/c1-24-22-38-33-31(44-35(38)37-32(24)39)30(43-34(40)25-14-6-2-7-15-25)29(42-33)23-41-36(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,29-31,33H,23H2,1H3/t29-,30-,31+,33-/m1/s1
InChIKeyYJMPJIZYEYLUJH-RASQHNTCSA-N
MW586.64 g/mol
LogP5.44
Rot. Bonds8

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

[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate (PubChem CID 23240504) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate
PubChem CID23240504
Molecular FormulaC36H30N2O6
Molecular Weight586.64 g/mol
Exact Mass586.21
IUPAC Name[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate
SMILESCc1cn2c(nc1=O)O[C@H]1[C@H](OC(=O)c3ccccc3)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12
InChIInChI=1S/C36H30N2O6/c1-24-22-38-33-31(44-35(38)37-32(24)39)30(43-34(40)25-14-6-2-7-15-25)29(42-33)23-41-36(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,29-31,33H,23H2,1H3/t29-,30-,31+,33-/m1/s1
InChIKeyYJMPJIZYEYLUJH-RASQHNTCSA-N
XLogP5.44
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,4R,5S,6S)-11-methyl-5-methylsulfonyloxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl benzoate
CID 11729512
(1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 23240509
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 169436556
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
(2R,4R,5R,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10010701
(2R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10983531
[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 171124517
[(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
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
(2S,4S,5S,6R)-5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 102248388
5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 618321

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate?
The IUPAC name of [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate (CID 23240504) is [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate.
What is the SMILES notation for [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate?
The canonical SMILES for [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate is Cc1cn2c(nc1=O)O[C@H]1[C@H](OC(=O)c3ccccc3)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate?
The InChIKey is YJMPJIZYEYLUJH-RASQHNTCSA-N. The full InChI is InChI=1S/C36H30N2O6/c1-24-22-38-33-31(44-35(38)37-32(24)39)30(43-34(40)25-14-6-2-7-15-25)29(42-33)23-41-36(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,29-31,33H,23H2,1H3/t29-,30-,31+,33-/m1/s1.
What are the key properties of [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate?
[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate has a molecular weight of 586.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate is sourced from PubChem (CID 23240504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).