[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate

C30H27N3O8 — CID 10582683

IUPAC[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OC(C)=O)n1c(c(C#N)cc(-c3ccccc3)c1=O)N2c1ccccc1
InChIInChI=1S/C30H27N3O8/c1-17(34)38-16-24(39-18(2)35)26-27(40-19(3)36)25-30(41-26)32(22-12-8-5-9-13-22)28-21(15-31)14-23(29(37)33(25)28)20-10-6-4-7-11-20/h4-14,24-27,30H,16H2,1-3H3/t24-,25-,26-,27-,30+/m1/s1
InChIKeyIQYSVZROQMYNEA-YFQBHRANSA-N
MW557.56 g/mol
LogP3.23
Rot. Bonds7

About [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate (PubChem CID 10582683) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate
PubChem CID10582683
Molecular FormulaC30H27N3O8
Molecular Weight557.56 g/mol
Exact Mass557.18
IUPAC Name[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OC(C)=O)n1c(c(C#N)cc(-c3ccccc3)c1=O)N2c1ccccc1
InChIInChI=1S/C30H27N3O8/c1-17(34)38-16-24(39-18(2)35)26-27(40-19(3)36)25-30(41-26)32(22-12-8-5-9-13-22)28-21(15-31)14-23(29(37)33(25)28)20-10-6-4-7-11-20/h4-14,24-27,30H,16H2,1-3H3/t24-,25-,26-,27-,30+/m1/s1
InChIKeyIQYSVZROQMYNEA-YFQBHRANSA-N
XLogP3.23
TPSA137.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate (CID 10582683) is [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OC(C)=O)n1c(c(C#N)cc(-c3ccccc3)c1=O)N2c1ccccc1.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate?
The InChIKey is IQYSVZROQMYNEA-YFQBHRANSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-17(34)38-16-24(39-18(2)35)26-27(40-19(3)36)25-30(41-26)32(22-12-8-5-9-13-22)28-21(15-31)14-23(29(37)33(25)28)20-10-6-4-7-11-20/h4-14,24-27,30H,16H2,1-3H3/t24-,25-,26-,27-,30+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate has a molecular weight of 557.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2R,3R,4S,6S)-3-acetyloxy-9-cyano-12-oxo-7,11-diphenyl-5-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-8,10-dien-4-yl]ethyl] acetate is sourced from PubChem (CID 10582683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).