methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

C19H21NO7S — CID 101382088

IUPACmethyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)CC(=O)C(=O)N21
InChIInChI=1S/C19H21NO7S/c1-11(21)27-16-15(26-9-12-6-4-3-5-7-12)8-14(22)17(23)20-13(19(24)25-2)10-28-18(16)20/h3-7,13,15-16,18H,8-10H2,1-2H3/t13-,15-,16+,18+/m0/s1
InChIKeyQWYCNSQQHMULBF-KMANFZQXSA-N
MW407.44 g/mol
LogP0.92
Rot. Bonds5

About methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (PubChem CID 101382088) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
PubChem CID101382088
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Namemethyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)CC(=O)C(=O)N21
InChIInChI=1S/C19H21NO7S/c1-11(21)27-16-15(26-9-12-6-4-3-5-7-12)8-14(22)17(23)20-13(19(24)25-2)10-28-18(16)20/h3-7,13,15-16,18H,8-10H2,1-2H3/t13-,15-,16+,18+/m0/s1
InChIKeyQWYCNSQQHMULBF-KMANFZQXSA-N
XLogP0.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 11024980
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The IUPAC name of methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (CID 101382088) is methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is COC(=O)[C@@H]1CS[C@@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)CC(=O)C(=O)N21.
What is the InChIKey of methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The InChIKey is QWYCNSQQHMULBF-KMANFZQXSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-11(21)27-16-15(26-9-12-6-4-3-5-7-12)8-14(22)17(23)20-13(19(24)25-2)10-28-18(16)20/h3-7,13,15-16,18H,8-10H2,1-2H3/t13-,15-,16+,18+/m0/s1.
What are the key properties of methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8S,9R,9aR)-9-acetyloxy-5,6-dioxo-8-phenylmethoxy-2,3,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is sourced from PubChem (CID 101382088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).