[(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

C18H18N2O8S — CID 11729512

IUPAC[(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
SMILESCc1cn2c(nc1=O)O[C@H]1[C@@H](OS(C)(=O)=O)[C@@H](COC(=O)c3ccccc3)O[C@H]12
InChIInChI=1S/C18H18N2O8S/c1-10-8-20-16-14(27-18(20)19-15(10)21)13(28-29(2,23)24)12(26-16)9-25-17(22)11-6-4-3-5-7-11/h3-8,12-14,16H,9H2,1-2H3/t12-,13+,14+,16-/m1/s1
InChIKeyHKZNQYAEZXSBFI-ORIJERBGSA-N
MW422.42 g/mol
LogP0.41
Rot. Bonds5

About [(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

[(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 (PubChem CID 11729512) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11729512
Molecular FormulaC18H18N2O8S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name[(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
SMILESCc1cn2c(nc1=O)O[C@H]1[C@@H](OS(C)(=O)=O)[C@@H](COC(=O)c3ccccc3)O[C@H]12
InChIInChI=1S/C18H18N2O8S/c1-10-8-20-16-14(27-18(20)19-15(10)21)13(28-29(2,23)24)12(26-16)9-25-17(22)11-6-4-3-5-7-11/h3-8,12-14,16H,9H2,1-2H3/t12-,13+,14+,16-/m1/s1
InChIKeyHKZNQYAEZXSBFI-ORIJERBGSA-N
XLogP0.41
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409796
[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate
CID 4258824
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cn2c(nc1=O)O[C@H]1[C@@H](OS(C)(=O)=O)[C@@H](COC(=O)c3ccccc3)O[C@H]12.
What is the InChIKey of [(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?
The InChIKey is HKZNQYAEZXSBFI-ORIJERBGSA-N. The full InChI is InChI=1S/C18H18N2O8S/c1-10-8-20-16-14(27-18(20)19-15(10)21)13(28-29(2,23)24)12(26-16)9-25-17(22)11-6-4-3-5-7-11/h3-8,12-14,16H,9H2,1-2H3/t12-,13+,14+,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 422.42 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11729512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).