diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate

C32H35NO6 — CID 134864109

IUPACdiethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](C2=CC3C4CCC(C4)C3C2=O)ON(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H35NO6/c1-3-37-30(35)32(31(36)38-4-2)19-26(25-18-24-21-15-16-22(17-21)27(24)28(25)34)39-33(23-13-9-6-10-14-23)29(32)20-11-7-5-8-12-20/h5-14,18,21-22,24,26-27,29H,3-4,15-17,19H2,1-2H3/t21?,22?,24?,26-,27?,29-/m1/s1
InChIKeyWRAXBMDFZYUVOI-NCNTXHPSSA-N
MW529.63 g/mol
LogP5.22
Rot. Bonds7

About diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate

diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate (PubChem CID 134864109) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate
PubChem CID134864109
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Namediethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](C2=CC3C4CCC(C4)C3C2=O)ON(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H35NO6/c1-3-37-30(35)32(31(36)38-4-2)19-26(25-18-24-21-15-16-22(17-21)27(24)28(25)34)39-33(23-13-9-6-10-14-23)29(32)20-11-7-5-8-12-20/h5-14,18,21-22,24,26-27,29H,3-4,15-17,19H2,1-2H3/t21?,22?,24?,26-,27?,29-/m1/s1
InChIKeyWRAXBMDFZYUVOI-NCNTXHPSSA-N
XLogP5.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate with MolForge

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Related Compounds

diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
CID 12062650
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10000412
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate
CID 102143488
ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
CID 86700962
ethyl (3R,5R)-3-(3-bromophenyl)-2'-oxo-2-phenylspiro[1,2-oxazolidine-4,3'-1H-indole]-5-carboxylate
CID 11352377

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate?
The IUPAC name of diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate (CID 134864109) is diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](C2=CC3C4CCC(C4)C3C2=O)ON(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate?
The InChIKey is WRAXBMDFZYUVOI-NCNTXHPSSA-N. The full InChI is InChI=1S/C32H35NO6/c1-3-37-30(35)32(31(36)38-4-2)19-26(25-18-24-21-15-16-22(17-21)27(24)28(25)34)39-33(23-13-9-6-10-14-23)29(32)20-11-7-5-8-12-20/h5-14,18,21-22,24,26-27,29H,3-4,15-17,19H2,1-2H3/t21?,22?,24?,26-,27?,29-/m1/s1.
What are the key properties of diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate?
diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate has a molecular weight of 529.63 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 134864109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).