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

C24H32O8S — CID 118175995

IUPACtert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
SMILESC[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/C24H32O8S/c1-15-19(14-33(28,29)17-8-6-5-7-9-17)20(10-11-25)31-21(15)13-16-12-18(22(26)30-16)23(27)32-24(2,3)4/h5-9,11,15-16,18-21H,10,12-14H2,1-4H3/t15-,16-,18?,19-,20+,21-/m1/s1
InChIKeyMGSRACNPYWXONJ-CQXAUJBBSA-N
MW480.58 g/mol
LogP2.73
Rot. Bonds8

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

tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (PubChem CID 118175995) has the molecular formula C24H32O8S and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
PubChem CID118175995
Molecular FormulaC24H32O8S
Molecular Weight480.58 g/mol
Exact Mass480.18
IUPAC Nametert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
SMILESC[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/C24H32O8S/c1-15-19(14-33(28,29)17-8-6-5-7-9-17)20(10-11-25)31-21(15)13-16-12-18(22(26)30-16)23(27)32-24(2,3)4/h5-9,11,15-16,18-21H,10,12-14H2,1-4H3/t15-,16-,18?,19-,20+,21-/m1/s1
InChIKeyMGSRACNPYWXONJ-CQXAUJBBSA-N
XLogP2.73
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (CID 118175995) is tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is C[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,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The InChIKey is MGSRACNPYWXONJ-CQXAUJBBSA-N. The full InChI is InChI=1S/C24H32O8S/c1-15-19(14-33(28,29)17-8-6-5-7-9-17)20(10-11-25)31-21(15)13-16-12-18(22(26)30-16)23(27)32-24(2,3)4/h5-9,11,15-16,18-21H,10,12-14H2,1-4H3/t15-,16-,18?,19-,20+,21-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 118175995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).