dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate

C29H33NO9 — CID 10347210

IUPACdimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O[C@@H]1C(=O)OC
InChIInChI=1S/C29H33NO9/c1-34-28(32)24-25-22(37-27(31)19-13-7-4-8-14-19)17-23(38-30(25)39-26(24)29(33)35-2)36-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-8,11-14,20-26H,9-10,15-17H2,1-2H3/t20-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKeyQGFYWVJRDBARPA-PMZIORBOSA-N
MW539.58 g/mol
LogP3.56
Rot. Bonds7

About dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate

dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate (PubChem CID 10347210) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
PubChem CID10347210
Molecular FormulaC29H33NO9
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Namedimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O[C@@H]1C(=O)OC
InChIInChI=1S/C29H33NO9/c1-34-28(32)24-25-22(37-27(31)19-13-7-4-8-14-19)17-23(38-30(25)39-26(24)29(33)35-2)36-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-8,11-14,20-26H,9-10,15-17H2,1-2H3/t20-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKeyQGFYWVJRDBARPA-PMZIORBOSA-N
XLogP3.56
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate (CID 10347210) is dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
The InChIKey is QGFYWVJRDBARPA-PMZIORBOSA-N. The full InChI is InChI=1S/C29H33NO9/c1-34-28(32)24-25-22(37-27(31)19-13-7-4-8-14-19)17-23(38-30(25)39-26(24)29(33)35-2)36-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-8,11-14,20-26H,9-10,15-17H2,1-2H3/t20-,21+,22-,23-,24-,25-,26+/m1/s1.
What are the key properties of dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate?
dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate has a molecular weight of 539.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2,3-dicarboxylate is sourced from PubChem (CID 10347210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).