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

C25H34O8S — CID 118176339

IUPACtert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-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](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34O8S/c1-6-10-20-19(15-34(28,29)17-11-8-7-9-12-17)22(30-5)21(32-20)14-16-13-18(23(26)31-16)24(27)33-25(2,3)4/h6-9,11-12,16,18-22H,1,10,13-15H2,2-5H3/t16-,18?,19+,20+,21-,22-/m1/s1
InChIKeyKCWKNEHONWDRLP-PXHJZDJMSA-N
MW494.61 g/mol
LogP3.10
Rot. Bonds9

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

tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (PubChem CID 118176339) has the molecular formula C25H34O8S and a molecular weight of 494.61 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
PubChem CID118176339
Molecular FormulaC25H34O8S
Molecular Weight494.61 g/mol
Exact Mass494.20
IUPAC Nametert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-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](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34O8S/c1-6-10-20-19(15-34(28,29)17-11-8-7-9-12-17)22(30-5)21(32-20)14-16-13-18(23(26)31-16)24(27)33-25(2,3)4/h6-9,11-12,16,18-22H,1,10,13-15H2,2-5H3/t16-,18?,19+,20+,21-,22-/m1/s1
InChIKeyKCWKNEHONWDRLP-PXHJZDJMSA-N
XLogP3.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate (CID 118176339) is tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-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-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-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](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
The InChIKey is KCWKNEHONWDRLP-PXHJZDJMSA-N. The full InChI is InChI=1S/C25H34O8S/c1-6-10-20-19(15-34(28,29)17-11-8-7-9-12-17)22(30-5)21(32-20)14-16-13-18(23(26)31-16)24(27)33-25(2,3)4/h6-9,11-12,16,18-22H,1,10,13-15H2,2-5H3/t16-,18?,19+,20+,21-,22-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate?
tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 3.10, 9 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,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 118176339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).