[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate

C31H32O9S — CID 44541129

IUPAC[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C31H32O9S/c1-37-29-26(21-41(35,36)25-15-9-4-10-16-25)27(17-18-32)40-28(29)19-24(39-31(34)23-13-7-3-8-14-23)20-38-30(33)22-11-5-2-6-12-22/h2-16,18,24,26-29H,17,19-21H2,1H3/t24-,26-,27-,28+,29+/m0/s1
InChIKeyJTAKRIVELXVMOX-MQKGOTMSSA-N
MW580.66 g/mol
LogP3.92
Rot. Bonds13

About [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 44541129) has the molecular formula C31H32O9S and a molecular weight of 580.66 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID44541129
Molecular FormulaC31H32O9S
Molecular Weight580.66 g/mol
Exact Mass580.18
IUPAC Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C31H32O9S/c1-37-29-26(21-41(35,36)25-15-9-4-10-16-25)27(17-18-32)40-28(29)19-24(39-31(34)23-13-7-3-8-14-23)20-38-30(33)22-11-5-2-6-12-22/h2-16,18,24,26-29H,17,19-21H2,1H3/t24-,26-,27-,28+,29+/m0/s1
InChIKeyJTAKRIVELXVMOX-MQKGOTMSSA-N
XLogP3.92
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 44541129) is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate is CO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is JTAKRIVELXVMOX-MQKGOTMSSA-N. The full InChI is InChI=1S/C31H32O9S/c1-37-29-26(21-41(35,36)25-15-9-4-10-16-25)27(17-18-32)40-28(29)19-24(39-31(34)23-13-7-3-8-14-23)20-38-30(33)22-11-5-2-6-12-22/h2-16,18,24,26-29H,17,19-21H2,1H3/t24-,26-,27-,28+,29+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 580.66 g/mol, XLogP of 3.92, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 44541129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).