[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate

C31H32O8S — CID 58991079

IUPAC[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H32O8S/c1-2-12-27-26(21-40(35,36)25-17-10-5-11-18-25)29(32)28(39-27)19-24(38-31(34)23-15-8-4-9-16-23)20-37-30(33)22-13-6-3-7-14-22/h2-11,13-18,24,26-29,32H,1,12,19-21H2/t24-,26-,27-,28+,29+/m0/s1
InChIKeyITTLBGGFDPXLDJ-MQKGOTMSSA-N
MW564.66 g/mol
LogP4.25
Rot. Bonds12

About [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 58991079) has the molecular formula C31H32O8S and a molecular weight of 564.66 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID58991079
Molecular FormulaC31H32O8S
Molecular Weight564.66 g/mol
Exact Mass564.18
IUPAC Name[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H32O8S/c1-2-12-27-26(21-40(35,36)25-17-10-5-11-18-25)29(32)28(39-27)19-24(38-31(34)23-15-8-4-9-16-23)20-37-30(33)22-13-6-3-7-14-22/h2-11,13-18,24,26-29,32H,1,12,19-21H2/t24-,26-,27-,28+,29+/m0/s1
InChIKeyITTLBGGFDPXLDJ-MQKGOTMSSA-N
XLogP4.25
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 58991079) is [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is ITTLBGGFDPXLDJ-MQKGOTMSSA-N. The full InChI is InChI=1S/C31H32O8S/c1-2-12-27-26(21-40(35,36)25-17-10-5-11-18-25)29(32)28(39-27)19-24(38-31(34)23-15-8-4-9-16-23)20-37-30(33)22-13-6-3-7-14-22/h2-11,13-18,24,26-29,32H,1,12,19-21H2/t24-,26-,27-,28+,29+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 564.66 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 58991079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).