dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate

C25H29NO5 — CID 10432415

IUPACdimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](/C=C/c2ccccc2)ON(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C25H29NO5/c1-18(2)22-25(23(27)29-3,24(28)30-4)17-21(16-15-19-11-7-5-8-12-19)31-26(22)20-13-9-6-10-14-20/h5-16,18,21-22H,17H2,1-4H3/b16-15+/t21-,22+/m0/s1
InChIKeyBZHRMUTXNGTBLA-BJPOSOMNSA-N
MW423.51 g/mol
LogP4.27
Rot. Bonds6

About dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate

dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate (PubChem CID 10432415) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate
PubChem CID10432415
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Namedimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](/C=C/c2ccccc2)ON(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C25H29NO5/c1-18(2)22-25(23(27)29-3,24(28)30-4)17-21(16-15-19-11-7-5-8-12-19)31-26(22)20-13-9-6-10-14-20/h5-16,18,21-22H,17H2,1-4H3/b16-15+/t21-,22+/m0/s1
InChIKeyBZHRMUTXNGTBLA-BJPOSOMNSA-N
XLogP4.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-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 (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate (CID 10432415) is dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](/C=C/c2ccccc2)ON(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate?
The InChIKey is BZHRMUTXNGTBLA-BJPOSOMNSA-N. The full InChI is InChI=1S/C25H29NO5/c1-18(2)22-25(23(27)29-3,24(28)30-4)17-21(16-15-19-11-7-5-8-12-19)31-26(22)20-13-9-6-10-14-20/h5-16,18,21-22H,17H2,1-4H3/b16-15+/t21-,22+/m0/s1.
What are the key properties of dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate?
dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,6R)-2-phenyl-6-[(E)-2-phenylethenyl]-3-propan-2-yloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10432415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).