dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate

C22H22INO5 — CID 10436252

IUPACdimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2)N(c2ccccc2I)O1
InChIInChI=1S/C22H22INO5/c1-4-16-14-22(20(25)27-2,21(26)28-3)19(15-10-6-5-7-11-15)24(29-16)18-13-9-8-12-17(18)23/h4-13,16,19H,1,14H2,2-3H3/t16-,19+/m0/s1
InChIKeyBAKMKYRQGHCIPU-QFBILLFUSA-N
MW507.32 g/mol
LogP4.06
Rot. Bonds5

About dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate

dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 10436252) has the molecular formula C22H22INO5 and a molecular weight of 507.32 g/mol. Its IUPAC name is dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID10436252
Molecular FormulaC22H22INO5
Molecular Weight507.32 g/mol
Exact Mass507.05
IUPAC Namedimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2)N(c2ccccc2I)O1
InChIInChI=1S/C22H22INO5/c1-4-16-14-22(20(25)27-2,21(26)28-3)19(15-10-6-5-7-11-15)24(29-16)18-13-9-8-12-17(18)23/h4-13,16,19H,1,14H2,2-3H3/t16-,19+/m0/s1
InChIKeyBAKMKYRQGHCIPU-QFBILLFUSA-N
XLogP4.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate (CID 10436252) is dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2)N(c2ccccc2I)O1.
What is the InChIKey of dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is BAKMKYRQGHCIPU-QFBILLFUSA-N. The full InChI is InChI=1S/C22H22INO5/c1-4-16-14-22(20(25)27-2,21(26)28-3)19(15-10-6-5-7-11-15)24(29-16)18-13-9-8-12-17(18)23/h4-13,16,19H,1,14H2,2-3H3/t16-,19+/m0/s1.
What are the key properties of dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate?
dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 507.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,6R)-6-ethenyl-2-(2-iodophenyl)-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10436252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).