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

C25H34O7S — CID 118175993

IUPACtert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
SMILESC=CC[C@@H]1O[C@H](C[C@H]2CC(C(=O)OC(C)(C)C)C(=O)O2)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34O7S/c1-6-10-21-20(15-33(28,29)18-11-8-7-9-12-18)16(2)22(31-21)14-17-13-19(23(26)30-17)24(27)32-25(3,4)5/h6-9,11-12,16-17,19-22H,1,10,13-15H2,2-5H3/t16-,17-,19?,20-,21+,22-/m1/s1
InChIKeyOXKMYJFGGBKJAB-MRCOLMTRSA-N
MW478.61 g/mol
LogP3.72
Rot. Bonds8

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

tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (PubChem CID 118175993) has the molecular formula C25H34O7S and a molecular weight of 478.61 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
PubChem CID118175993
Molecular FormulaC25H34O7S
Molecular Weight478.61 g/mol
Exact Mass478.20
IUPAC Nametert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
SMILESC=CC[C@@H]1O[C@H](C[C@H]2CC(C(=O)OC(C)(C)C)C(=O)O2)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34O7S/c1-6-10-21-20(15-33(28,29)18-11-8-7-9-12-18)16(2)22(31-21)14-17-13-19(23(26)30-17)24(27)32-25(3,4)5/h6-9,11-12,16-17,19-22H,1,10,13-15H2,2-5H3/t16-,17-,19?,20-,21+,22-/m1/s1
InChIKeyOXKMYJFGGBKJAB-MRCOLMTRSA-N
XLogP3.72
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (CID 118175993) is tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-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-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is C=CC[C@@H]1O[C@H](C[C@H]2CC(C(=O)OC(C)(C)C)C(=O)O2)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The InChIKey is OXKMYJFGGBKJAB-MRCOLMTRSA-N. The full InChI is InChI=1S/C25H34O7S/c1-6-10-21-20(15-33(28,29)18-11-8-7-9-12-18)16(2)22(31-21)14-17-13-19(23(26)30-17)24(27)32-25(3,4)5/h6-9,11-12,16-17,19-22H,1,10,13-15H2,2-5H3/t16-,17-,19?,20-,21+,22-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
tert-butyl (5R)-5-[[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate has a molecular weight of 478.61 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 118175993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).