tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate

C24H32O9S — CID 118176340

IUPACtert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@H]1CC(C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C24H32O9S/c1-24(2,3)33-23(27)17-12-15(31-22(17)26)13-20-21(30-4)18(19(32-20)10-11-25)14-34(28,29)16-8-6-5-7-9-16/h5-9,11,15,17-21H,10,12-14H2,1-4H3/t15-,17?,18+,19+,20-,21-/m1/s1
InChIKeyCRPHTOMONZBTMH-CJWWDLJWSA-N
MW496.58 g/mol
LogP2.11
Rot. Bonds9

About tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate

tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (PubChem CID 118176340) has the molecular formula C24H32O9S and a molecular weight of 496.58 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
PubChem CID118176340
Molecular FormulaC24H32O9S
Molecular Weight496.58 g/mol
Exact Mass496.18
IUPAC Nametert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@H]1CC(C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C24H32O9S/c1-24(2,3)33-23(27)17-12-15(31-22(17)26)13-20-21(30-4)18(19(32-20)10-11-25)14-34(28,29)16-8-6-5-7-9-16/h5-9,11,15,17-21H,10,12-14H2,1-4H3/t15-,17?,18+,19+,20-,21-/m1/s1
InChIKeyCRPHTOMONZBTMH-CJWWDLJWSA-N
XLogP2.11
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (CID 118176340) is tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is CO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@H]1CC(C(=O)OC(C)(C)C)C(=O)O1.
What is the InChIKey of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The InChIKey is CRPHTOMONZBTMH-CJWWDLJWSA-N. The full InChI is InChI=1S/C24H32O9S/c1-24(2,3)33-23(27)17-12-15(31-22(17)26)13-20-21(30-4)18(19(32-20)10-11-25)14-34(28,29)16-8-6-5-7-9-16/h5-9,11,15,17-21H,10,12-14H2,1-4H3/t15-,17?,18+,19+,20-,21-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 2.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 118176340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).