[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane

C56H78O16 — CID 161249652

IUPAC[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane
SMILESC.C=CC[C@@H]1C=CC(=O)[C@@H]([C@@H](C)[C@@H]2OC(C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1
InChIInChI=1S/C28H38O9.C27H36O7.CH4/c1-5-9-21-12-13-22(31)25(36-21)28(35-19(4)30)27-24(32)26(34-16-20-10-7-6-8-11-20)23(37-27)14-17(2)15-33-18(3)29;1-5-9-21-12-13-22(29)25(33-21)18(3)26-24(30)27(32-16-20-10-7-6-8-11-20)23(34-26)14-17(2)15-31-19(4)28;/h5-8,10-11,17,21,23-28,32H,1,9,12-16H2,2-4H3;5-8,10-13,17-18,21,23-27,30H,1,9,14-16H2,2-4H3;1H4/t17-,21-,23-,24+,25+,26+,27-,28-;17-,18-,21-,23?,24-,25-,26+,27+;/m11./s1
InChIKeyVBCGKRVLEHADCW-UEKJSOOBSA-N
MW1007.22 g/mol
LogP6.94
Rot. Bonds23

About [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane

[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane (PubChem CID 161249652) has the molecular formula C56H78O16 and a molecular weight of 1007.22 g/mol. Its IUPAC name is [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane.

Molecular Properties

Compound Name[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane
PubChem CID161249652
Molecular FormulaC56H78O16
Molecular Weight1007.22 g/mol
Exact Mass1006.53
IUPAC Name[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane
SMILESC.C=CC[C@@H]1C=CC(=O)[C@@H]([C@@H](C)[C@@H]2OC(C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1
InChIInChI=1S/C28H38O9.C27H36O7.CH4/c1-5-9-21-12-13-22(31)25(36-21)28(35-19(4)30)27-24(32)26(34-16-20-10-7-6-8-11-20)23(37-27)14-17(2)15-33-18(3)29;1-5-9-21-12-13-22(29)25(33-21)18(3)26-24(30)27(32-16-20-10-7-6-8-11-20)23(34-26)14-17(2)15-31-19(4)28;/h5-8,10-11,17,21,23-28,32H,1,9,12-16H2,2-4H3;5-8,10-13,17-18,21,23-27,30H,1,9,14-16H2,2-4H3;1H4/t17-,21-,23-,24+,25+,26+,27-,28-;17-,18-,21-,23?,24-,25-,26+,27+;/m11./s1
InChIKeyVBCGKRVLEHADCW-UEKJSOOBSA-N
XLogP6.94
TPSA208.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.22
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane?
The IUPAC name of [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane (CID 161249652) is [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane.
What is the SMILES notation for [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane?
The canonical SMILES for [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane is C.C=CC[C@@H]1C=CC(=O)[C@@H]([C@@H](C)[C@@H]2OC(C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.
What is the InChIKey of [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane?
The InChIKey is VBCGKRVLEHADCW-UEKJSOOBSA-N. The full InChI is InChI=1S/C28H38O9.C27H36O7.CH4/c1-5-9-21-12-13-22(31)25(36-21)28(35-19(4)30)27-24(32)26(34-16-20-10-7-6-8-11-20)23(37-27)14-17(2)15-33-18(3)29;1-5-9-21-12-13-22(29)25(33-21)18(3)26-24(30)27(32-16-20-10-7-6-8-11-20)23(34-26)14-17(2)15-31-19(4)28;/h5-8,10-11,17,21,23-28,32H,1,9,12-16H2,2-4H3;5-8,10-13,17-18,21,23-27,30H,1,9,14-16H2,2-4H3;1H4/t17-,21-,23-,24+,25+,26+,27-,28-;17-,18-,21-,23?,24-,25-,26+,27+;/m11./s1.
What are the key properties of [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane?
[(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane has a molecular weight of 1007.22 g/mol, XLogP of 6.94, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;[(2R)-3-[(3R,4R,5S)-4-hydroxy-5-[(1S)-1-[(2R,6R)-5-oxo-2-prop-2-enyl-2H-pyran-6-yl]ethyl]-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate;methane is sourced from PubChem (CID 161249652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).