[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate

C36H38O9S — CID 139309846

IUPAC[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C(C)C(=C)C(=O)C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H38O9S/c1-24(2)25(3)31(37)21-32-30(23-46(40,41)29-18-12-7-13-19-29)34(42-4)33(45-32)20-28(44-36(39)27-16-10-6-11-17-27)22-43-35(38)26-14-8-5-9-15-26/h5-19,28,30,32-34H,1,3,20-23H2,2,4H3/t28-,30?,32-,33+,34+/m0/s1
InChIKeyOSJOOLNYQJKOGY-WROPQPLVSA-N
MW646.76 g/mol
LogP5.42
Rot. Bonds15

About [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 139309846) has the molecular formula C36H38O9S and a molecular weight of 646.76 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID139309846
Molecular FormulaC36H38O9S
Molecular Weight646.76 g/mol
Exact Mass646.22
IUPAC Name[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C(C)C(=C)C(=O)C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H38O9S/c1-24(2)25(3)31(37)21-32-30(23-46(40,41)29-18-12-7-13-19-29)34(42-4)33(45-32)20-28(44-36(39)27-16-10-6-11-17-27)22-43-35(38)26-14-8-5-9-15-26/h5-19,28,30,32-34H,1,3,20-23H2,2,4H3/t28-,30?,32-,33+,34+/m0/s1
InChIKeyOSJOOLNYQJKOGY-WROPQPLVSA-N
XLogP5.42
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 139309846) is [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=C(C)C(=C)C(=O)C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is OSJOOLNYQJKOGY-WROPQPLVSA-N. The full InChI is InChI=1S/C36H38O9S/c1-24(2)25(3)31(37)21-32-30(23-46(40,41)29-18-12-7-13-19-29)34(42-4)33(45-32)20-28(44-36(39)27-16-10-6-11-17-27)22-43-35(38)26-14-8-5-9-15-26/h5-19,28,30,32-34H,1,3,20-23H2,2,4H3/t28-,30?,32-,33+,34+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 646.76 g/mol, XLogP of 5.42, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 139309846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).