[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate

C39H38O8S — CID 102221808

IUPAC[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-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](OCc2ccccc2)/C1=C\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H38O8S/c1-3-13-35-34(27-48(42,43)33-22-20-28(2)21-23-33)37(44-25-29-14-7-4-8-15-29)36(47-35)24-32(46-39(41)31-18-11-6-12-19-31)26-45-38(40)30-16-9-5-10-17-30/h3-12,14-23,27,32,35-37H,1,13,24-26H2,2H3/b34-27-/t32-,35-,36+,37+/m0/s1
InChIKeyMOMMFXSHVRASMD-YKYRHFBASA-N
MW666.79 g/mol
LogP7.05
Rot. Bonds14

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

[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate (PubChem CID 102221808) has the molecular formula C39H38O8S and a molecular weight of 666.79 g/mol. Its IUPAC name is [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
PubChem CID102221808
Molecular FormulaC39H38O8S
Molecular Weight666.79 g/mol
Exact Mass666.23
IUPAC Name[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-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](OCc2ccccc2)/C1=C\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H38O8S/c1-3-13-35-34(27-48(42,43)33-22-20-28(2)21-23-33)37(44-25-29-14-7-4-8-15-29)36(47-35)24-32(46-39(41)31-18-11-6-12-19-31)26-45-38(40)30-16-9-5-10-17-30/h3-12,14-23,27,32,35-37H,1,13,24-26H2,2H3/b34-27-/t32-,35-,36+,37+/m0/s1
InChIKeyMOMMFXSHVRASMD-YKYRHFBASA-N
XLogP7.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 135242519
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide
CID 162118636
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686
[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate
CID 160546023
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate
CID 15385592
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The IUPAC name of [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate (CID 102221808) is [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate.
What is the SMILES notation for [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The canonical SMILES for [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-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](OCc2ccccc2)/C1=C\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The InChIKey is MOMMFXSHVRASMD-YKYRHFBASA-N. The full InChI is InChI=1S/C39H38O8S/c1-3-13-35-34(27-48(42,43)33-22-20-28(2)21-23-33)37(44-25-29-14-7-4-8-15-29)36(47-35)24-32(46-39(41)31-18-11-6-12-19-31)26-45-38(40)30-16-9-5-10-17-30/h3-12,14-23,27,32,35-37H,1,13,24-26H2,2H3/b34-27-/t32-,35-,36+,37+/m0/s1.
What are the key properties of [(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate has a molecular weight of 666.79 g/mol, XLogP of 7.05, 14 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,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate is sourced from PubChem (CID 102221808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).