[(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

C51H60O12 — CID 157286686

IUPAC[(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
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](OCc2ccccc2)[C@H]1O.C=CC[C@@H]1O[C@H](C[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H32O7.C20H28O5/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;1-4-8-16-18(21)19(22-12-14-9-6-5-7-10-14)17(24-16)11-15-13-23-20(2,3)25-15/h2-11,13-18,25-29,32H,1,12,19-21H2;4-7,9-10,15-19,21H,1,8,11-13H2,2-3H3/t25-,26+,27-,28+,29+;15?,16-,17+,18-,19-/m10/s1
InChIKeyBAHUTKNSHGVWFT-AGBBBDPUSA-N
MW865.03 g/mol
LogP7.57
Rot. Bonds19

About [(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

[(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 (PubChem CID 157286686) has the molecular formula C51H60O12 and a molecular weight of 865.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157286686
Molecular FormulaC51H60O12
Molecular Weight865.03 g/mol
Exact Mass864.41
IUPAC Name[(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
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](OCc2ccccc2)[C@H]1O.C=CC[C@@H]1O[C@H](C[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H32O7.C20H28O5/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;1-4-8-16-18(21)19(22-12-14-9-6-5-7-10-14)17(24-16)11-15-13-23-20(2,3)25-15/h2-11,13-18,25-29,32H,1,12,19-21H2;4-7,9-10,15-19,21H,1,8,11-13H2,2-3H3/t25-,26+,27-,28+,29+;15?,16-,17+,18-,19-/m10/s1
InChIKeyBAHUTKNSHGVWFT-AGBBBDPUSA-N
XLogP7.57
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
CID 146409174
[(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
[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 102221808
(3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
CID 146291504
(2S,3S,4R,5R,6R)-2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11226789
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
CID 11123320
[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
CID 11049571
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid
CID 122514744
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](OCc2ccccc2)[C@H]1O.C=CC[C@@H]1O[C@H](C[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is BAHUTKNSHGVWFT-AGBBBDPUSA-N. The full InChI is InChI=1S/C31H32O7.C20H28O5/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;1-4-8-16-18(21)19(22-12-14-9-6-5-7-10-14)17(24-16)11-15-13-23-20(2,3)25-15/h2-11,13-18,25-29,32H,1,12,19-21H2;4-7,9-10,15-19,21H,1,8,11-13H2,2-3H3/t25-,26+,27-,28+,29+;15?,16-,17+,18-,19-/m10/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 865.03 g/mol, XLogP of 7.57, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157286686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).