[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate

C31H30O7 — CID 135242519

IUPAC[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
SMILESC=CC[C@@H]1OC(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C31H30O7/c1-2-12-26-28(32)29(35-20-22-13-6-3-7-14-22)27(38-26)19-25(37-31(34)24-17-10-5-11-18-24)21-36-30(33)23-15-8-4-9-16-23/h2-11,13-18,25-27,29H,1,12,19-21H2/t25-,26-,27?,29-/m0/s1
InChIKeyCZXFETNZSZYWMW-XTVPHNQCSA-N
MW514.57 g/mol
LogP4.96
Rot. Bonds12

About [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate

[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate (PubChem CID 135242519) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
PubChem CID135242519
Molecular FormulaC31H30O7
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
SMILESC=CC[C@@H]1OC(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C31H30O7/c1-2-12-26-28(32)29(35-20-22-13-6-3-7-14-22)27(38-26)19-25(37-31(34)24-17-10-5-11-18-24)21-36-30(33)23-15-8-4-9-16-23/h2-11,13-18,25-27,29H,1,12,19-21H2/t25-,26-,27?,29-/m0/s1
InChIKeyCZXFETNZSZYWMW-XTVPHNQCSA-N
XLogP4.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 102221808
[(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
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(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
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2R,4S,5R,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enyl-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-one
CID 10629578
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(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
1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate
CID 87366191
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The IUPAC name of [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate (CID 135242519) is [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate.
What is the SMILES notation for [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The canonical SMILES for [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate is C=CC[C@@H]1OC(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)C1=O.
What is the InChIKey of [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
The InChIKey is CZXFETNZSZYWMW-XTVPHNQCSA-N. The full InChI is InChI=1S/C31H30O7/c1-2-12-26-28(32)29(35-20-22-13-6-3-7-14-22)27(38-26)19-25(37-31(34)24-17-10-5-11-18-24)21-36-30(33)23-15-8-4-9-16-23/h2-11,13-18,25-27,29H,1,12,19-21H2/t25-,26-,27?,29-/m0/s1.
What are the key properties of [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate?
[(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate has a molecular weight of 514.57 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzoyloxy-3-[(3S,5S)-4-oxo-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate is sourced from PubChem (CID 135242519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).