[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate

C57H76O18 — CID 158537822

IUPAC[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(=C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.C=CC[C@@H]1CCC2(OC)O[C@@H]3[C@@H](O[C@H](C[C@@H](C)COC(C)=O)[C@@H]3OCc3ccccc3)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C29H40O9.C28H36O9/c1-6-10-22-13-14-29(32-5)28(36-22)27(35-20(4)31)25-26(38-29)24(34-17-21-11-8-7-9-12-21)23(37-25)15-18(2)16-33-19(3)30;1-5-9-21-12-13-22(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/h6-9,11-12,18,22-28H,1,10,13-17H2,2-5H3;5-8,10-11,21,23-28,32H,1-2,9,12-16H2,3-4H3/t18-,22-,23-,24+,25-,26+,27+,28-,29?;21-,23-,24+,25+,26+,27-,28-/m11/s1
InChIKeyHODSLRXKMSRYGG-TVYNCKJRSA-N
MW1049.22 g/mol
LogP6.56
Rot. Bonds23

About [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate

[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate (PubChem CID 158537822) has the molecular formula C57H76O18 and a molecular weight of 1049.22 g/mol. Its IUPAC name is [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate.

Molecular Properties

Compound Name[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate
PubChem CID158537822
Molecular FormulaC57H76O18
Molecular Weight1049.22 g/mol
Exact Mass1048.50
IUPAC Name[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(=C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.C=CC[C@@H]1CCC2(OC)O[C@@H]3[C@@H](O[C@H](C[C@@H](C)COC(C)=O)[C@@H]3OCc3ccccc3)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C29H40O9.C28H36O9/c1-6-10-22-13-14-29(32-5)28(36-22)27(35-20(4)31)25-26(38-29)24(34-17-21-11-8-7-9-12-21)23(37-25)15-18(2)16-33-19(3)30;1-5-9-21-12-13-22(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/h6-9,11-12,18,22-28H,1,10,13-17H2,2-5H3;5-8,10-11,21,23-28,32H,1-2,9,12-16H2,3-4H3/t18-,22-,23-,24+,25-,26+,27+,28-,29?;21-,23-,24+,25+,26+,27-,28-/m11/s1
InChIKeyHODSLRXKMSRYGG-TVYNCKJRSA-N
XLogP6.56
TPSA216.34 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.22
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate?
The IUPAC name of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate (CID 158537822) is [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate.
What is the SMILES notation for [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate?
The canonical SMILES for [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate is C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(=C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]2O)O1.C=CC[C@@H]1CCC2(OC)O[C@@H]3[C@@H](O[C@H](C[C@@H](C)COC(C)=O)[C@@H]3OCc3ccccc3)[C@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate?
The InChIKey is HODSLRXKMSRYGG-TVYNCKJRSA-N. The full InChI is InChI=1S/C29H40O9.C28H36O9/c1-6-10-22-13-14-29(32-5)28(36-22)27(35-20(4)31)25-26(38-29)24(34-17-21-11-8-7-9-12-21)23(37-25)15-18(2)16-33-19(3)30;1-5-9-21-12-13-22(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/h6-9,11-12,18,22-28H,1,10,13-17H2,2-5H3;5-8,10-11,21,23-28,32H,1-2,9,12-16H2,3-4H3/t18-,22-,23-,24+,25-,26+,27+,28-,29?;21-,23-,24+,25+,26+,27-,28-/m11/s1.
What are the key properties of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate?
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate has a molecular weight of 1049.22 g/mol, XLogP of 6.56, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(3S,4S,5R,7R,8S,9R,11S)-8-acetyloxy-1-methoxy-4-phenylmethoxy-11-prop-2-enyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate;2-[[(2R,3R,4S,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]prop-2-enyl acetate is sourced from PubChem (CID 158537822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).