[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C40H48O10S — CID 44541262

IUPAC[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C40H48O10S/c1-27-22-31(18-13-21-41)48-35(28(27)2)24-36-34(26-51(44,45)33-19-11-6-12-20-33)38(46-3)37(50-36)23-32(49-40(43)30-16-9-5-10-17-30)25-47-39(42)29-14-7-4-8-15-29/h4-12,14-17,19-20,27,31-32,34-38,41H,2,13,18,21-26H2,1,3H3/t27-,31+,32+,34+,35-,36+,37-,38-/m1/s1
InChIKeySUXZQHPUMIWZBD-QYUFXNHBSA-N
MW720.88 g/mol
LogP5.84
Rot. Bonds16

About [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 44541262) has the molecular formula C40H48O10S and a molecular weight of 720.88 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID44541262
Molecular FormulaC40H48O10S
Molecular Weight720.88 g/mol
Exact Mass720.30
IUPAC Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C40H48O10S/c1-27-22-31(18-13-21-41)48-35(28(27)2)24-36-34(26-51(44,45)33-19-11-6-12-20-33)38(46-3)37(50-36)23-32(49-40(43)30-16-9-5-10-17-30)25-47-39(42)29-14-7-4-8-15-29/h4-12,14-17,19-20,27,31-32,34-38,41H,2,13,18,21-26H2,1,3H3/t27-,31+,32+,34+,35-,36+,37-,38-/m1/s1
InChIKeySUXZQHPUMIWZBD-QYUFXNHBSA-N
XLogP5.84
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 44541262) is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=C1[C@H](C)C[C@H](CCCO)O[C@@H]1C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is SUXZQHPUMIWZBD-QYUFXNHBSA-N. The full InChI is InChI=1S/C40H48O10S/c1-27-22-31(18-13-21-41)48-35(28(27)2)24-36-34(26-51(44,45)33-19-11-6-12-20-33)38(46-3)37(50-36)23-32(49-40(43)30-16-9-5-10-17-30)25-47-39(42)29-14-7-4-8-15-29/h4-12,14-17,19-20,27,31-32,34-38,41H,2,13,18,21-26H2,1,3H3/t27-,31+,32+,34+,35-,36+,37-,38-/m1/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 720.88 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 44541262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).