[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate

C42H58O11S — CID 122545222

IUPAC[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
SMILESC=C1C(C[C@@H]2O[C@H](C[C@H](C)COC(=O)c3ccccc3)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C42H58O11S/c1-28(25-50-39(44)31-16-11-9-12-17-31)22-35-29(2)34(27-54(46,47)33-19-13-10-14-20-33)37(52-35)23-36-30(3)42(7,53-38(43)26-48-8)24-32(51-36)18-15-21-49-40(45)41(4,5)6/h9-14,16-17,19-20,28-29,32,34-37H,3,15,18,21-27H2,1-2,4-8H3/t28-,29+,32-,34+,35+,36?,37-,42+/m0/s1
InChIKeyDQJBVIZXSMJYPA-PJQXVHBASA-N
MW770.98 g/mol
LogP6.78
Rot. Bonds17

About [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate

[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate (PubChem CID 122545222) has the molecular formula C42H58O11S and a molecular weight of 770.98 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
PubChem CID122545222
Molecular FormulaC42H58O11S
Molecular Weight770.98 g/mol
Exact Mass770.37
IUPAC Name[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
SMILESC=C1C(C[C@@H]2O[C@H](C[C@H](C)COC(=O)c3ccccc3)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C42H58O11S/c1-28(25-50-39(44)31-16-11-9-12-17-31)22-35-29(2)34(27-54(46,47)33-19-13-10-14-20-33)37(52-35)23-36-30(3)42(7,53-38(43)26-48-8)24-32(51-36)18-15-21-49-40(45)41(4,5)6/h9-14,16-17,19-20,28-29,32,34-37H,3,15,18,21-27H2,1-2,4-8H3/t28-,29+,32-,34+,35+,36?,37-,42+/m0/s1
InChIKeyDQJBVIZXSMJYPA-PJQXVHBASA-N
XLogP6.78
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate (CID 122545222) is [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate is C=C1C(C[C@@H]2O[C@H](C[C@H](C)COC(=O)c3ccccc3)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@]1(C)OC(=O)COC.
What is the InChIKey of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
The InChIKey is DQJBVIZXSMJYPA-PJQXVHBASA-N. The full InChI is InChI=1S/C42H58O11S/c1-28(25-50-39(44)31-16-11-9-12-17-31)22-35-29(2)34(27-54(46,47)33-19-13-10-14-20-33)37(52-35)23-36-30(3)42(7,53-38(43)26-48-8)24-32(51-36)18-15-21-49-40(45)41(4,5)6/h9-14,16-17,19-20,28-29,32,34-37H,3,15,18,21-27H2,1-2,4-8H3/t28-,29+,32-,34+,35+,36?,37-,42+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate has a molecular weight of 770.98 g/mol, XLogP of 6.78, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[[(4R,6S)-6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropyl] benzoate is sourced from PubChem (CID 122545222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).