4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate

C26H23NO5S — CID 70853349

IUPAC4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCOSN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO5S/c28-25(30-16-18-8-2-1-3-9-18)24-14-15-32-33-27(24)26(29)31-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/t24-/m1/s1
InChIKeyHEGKLBYMODNYTI-XMMPIXPASA-N
MW461.54 g/mol
LogP5.33
Rot. Bonds5

About 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate (PubChem CID 70853349) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate
PubChem CID70853349
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCOSN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO5S/c28-25(30-16-18-8-2-1-3-9-18)24-14-15-32-33-27(24)26(29)31-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/t24-/m1/s1
InChIKeyHEGKLBYMODNYTI-XMMPIXPASA-N
XLogP5.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
CID 66670917
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
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
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 163741666
(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
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
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) (4R)-oxathiazinane-3,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate (CID 70853349) is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate is O=C(OCc1ccccc1)[C@H]1CCOSN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate?
The InChIKey is HEGKLBYMODNYTI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23NO5S/c28-25(30-16-18-8-2-1-3-9-18)24-14-15-32-33-27(24)26(29)31-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2/t24-/m1/s1.
What are the key properties of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate?
4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate has a molecular weight of 461.54 g/mol, XLogP of 5.33, 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) (4R)-oxathiazinane-3,4-dicarboxylate is sourced from PubChem (CID 70853349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).