dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate

C22H21NO6S — CID 10455212

IUPACdimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2cccs2)ON(c2ccccc2)[C@@H]1c1ccco1
InChIInChI=1S/C22H21NO6S/c1-26-20(24)22(21(25)27-2)14-17(18-11-7-13-30-18)29-23(15-8-4-3-5-9-15)19(22)16-10-6-12-28-16/h3-13,17,19H,14H2,1-2H3/t17-,19-/m1/s1
InChIKeyORWBOKFMHAYXEH-IEBWSBKVSA-N
MW427.48 g/mol
LogP4.30
Rot. Bonds5

About dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate

dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate (PubChem CID 10455212) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
PubChem CID10455212
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Namedimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2cccs2)ON(c2ccccc2)[C@@H]1c1ccco1
InChIInChI=1S/C22H21NO6S/c1-26-20(24)22(21(25)27-2)14-17(18-11-7-13-30-18)29-23(15-8-4-3-5-9-15)19(22)16-10-6-12-28-16/h3-13,17,19H,14H2,1-2H3/t17-,19-/m1/s1
InChIKeyORWBOKFMHAYXEH-IEBWSBKVSA-N
XLogP4.30
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
diethyl (3S)-2-phenyl-3-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10000412
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate
CID 57332161
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate
CID 101473857
dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate
CID 102143488

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate (CID 10455212) is dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2cccs2)ON(c2ccccc2)[C@@H]1c1ccco1.
What is the InChIKey of dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
The InChIKey is ORWBOKFMHAYXEH-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-26-20(24)22(21(25)27-2)14-17(18-11-7-13-30-18)29-23(15-8-4-3-5-9-15)19(22)16-10-6-12-28-16/h3-13,17,19H,14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10455212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).