[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate

C33H36O8S — CID 121342646

IUPAC[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
SMILESC=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36O8S/c1-4-11-29-28(22-42(36,37)27-18-16-23(2)17-19-27)31(38-3)30(41-29)20-26(40-33(35)25-14-9-6-10-15-25)21-39-32(34)24-12-7-5-8-13-24/h4-10,12-19,26,28-31H,1,11,20-22H2,2-3H3/t26-,28-,29-,30+,31+/m0/s1
InChIKeyMFNWUFHZXVFGJU-WABYMJCHSA-N
MW592.71 g/mol
LogP5.22
Rot. Bonds13

About [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate

[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate (PubChem CID 121342646) has the molecular formula C33H36O8S and a molecular weight of 592.71 g/mol. Its IUPAC name is [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
PubChem CID121342646
Molecular FormulaC33H36O8S
Molecular Weight592.71 g/mol
Exact Mass592.21
IUPAC Name[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
SMILESC=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36O8S/c1-4-11-29-28(22-42(36,37)27-18-16-23(2)17-19-27)31(38-3)30(41-29)20-26(40-33(35)25-14-9-6-10-15-25)21-39-32(34)24-12-7-5-8-13-24/h4-10,12-19,26,28-31H,1,11,20-22H2,2-3H3/t26-,28-,29-,30+,31+/m0/s1
InChIKeyMFNWUFHZXVFGJU-WABYMJCHSA-N
XLogP5.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The IUPAC name of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate (CID 121342646) is [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate.
What is the SMILES notation for [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The canonical SMILES for [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate is C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The InChIKey is MFNWUFHZXVFGJU-WABYMJCHSA-N. The full InChI is InChI=1S/C33H36O8S/c1-4-11-29-28(22-42(36,37)27-18-16-23(2)17-19-27)31(38-3)30(41-29)20-26(40-33(35)25-14-9-6-10-15-25)21-39-32(34)24-12-7-5-8-13-24/h4-10,12-19,26,28-31H,1,11,20-22H2,2-3H3/t26-,28-,29-,30+,31+/m0/s1.
What are the key properties of [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate has a molecular weight of 592.71 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate is sourced from PubChem (CID 121342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).