4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate

C26H23NO6S — CID 66670917

IUPAC4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCO[S@](=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO6S/c28-25(31-16-18-8-2-1-3-9-18)24-14-15-33-34(30)27(24)26(29)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/t24-,34-/m0/s1
InChIKeyBOMSYWUPMKMLEY-WOPWWUTRSA-N
MW477.54 g/mol
LogP4.35
Rot. Bonds5

About 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate (PubChem CID 66670917) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
PubChem CID66670917
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCO[S@](=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO6S/c28-25(31-16-18-8-2-1-3-9-18)24-14-15-33-34(30)27(24)26(29)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/t24-,34-/m0/s1
InChIKeyBOMSYWUPMKMLEY-WOPWWUTRSA-N
XLogP4.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate
CID 70853349
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid
CID 66670836
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
CID 69140720
(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 171370723
(5R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 172868522
3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid
CID 87099004
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 102109507

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate (CID 66670917) is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1CCO[S@](=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate?
The InChIKey is BOMSYWUPMKMLEY-WOPWWUTRSA-N. The full InChI is InChI=1S/C26H23NO6S/c28-25(31-16-18-8-2-1-3-9-18)24-14-15-33-34(30)27(24)26(29)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/t24-,34-/m0/s1.
What are the key properties of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate?
4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate is sourced from PubChem (CID 66670917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).