[(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;[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-oxopropyl] acetate

C56H74O19 — CID 157479599

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;[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-oxopropyl] acetate
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(=O)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.C27H34O10/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;1-4-8-20-11-12-21(31)24(36-20)27(35-17(3)29)26-23(32)25(34-14-18-9-6-5-7-10-18)22(37-26)13-19(30)15-33-16(2)28/h6-9,11-12,18,22-28H,1,10,13-17H2,2-5H3;4-7,9-10,20,22-27,32H,1,8,11-15H2,2-3H3/t18-,22-,23-,24+,25-,26+,27+,28-,29?;20-,22-,23+,24+,25+,26-,27-/m11/s1
InChIKeyBVZWMXKXOUXQTP-RKYDJDRBSA-N
MW1051.19 g/mol
LogP5.57
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;[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-oxopropyl] 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;[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-oxopropyl] acetate (PubChem CID 157479599) has the molecular formula C56H74O19 and a molecular weight of 1051.19 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;[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-oxopropyl] 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;[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-oxopropyl] acetate
PubChem CID157479599
Molecular FormulaC56H74O19
Molecular Weight1051.19 g/mol
Exact Mass1050.48
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;[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-oxopropyl] acetate
SMILESC=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(=O)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.C27H34O10/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;1-4-8-20-11-12-21(31)24(36-20)27(35-17(3)29)26-23(32)25(34-14-18-9-6-5-7-10-18)22(37-26)13-19(30)15-33-16(2)28/h6-9,11-12,18,22-28H,1,10,13-17H2,2-5H3;4-7,9-10,20,22-27,32H,1,8,11-15H2,2-3H3/t18-,22-,23-,24+,25-,26+,27+,28-,29?;20-,22-,23+,24+,25+,26-,27-/m11/s1
InChIKeyBVZWMXKXOUXQTP-RKYDJDRBSA-N
XLogP5.57
TPSA233.41 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.19
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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;[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-oxopropyl] 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;[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-oxopropyl] 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;[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-oxopropyl] acetate (CID 157479599) 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;[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-oxopropyl] 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;[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-oxopropyl] 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;[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-oxopropyl] acetate is C=CC[C@@H]1CCC(=O)[C@@H]([C@@H](OC(C)=O)[C@@H]2O[C@H](CC(=O)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;[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-oxopropyl] acetate?
The InChIKey is BVZWMXKXOUXQTP-RKYDJDRBSA-N. The full InChI is InChI=1S/C29H40O9.C27H34O10/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;1-4-8-20-11-12-21(31)24(36-20)27(35-17(3)29)26-23(32)25(34-14-18-9-6-5-7-10-18)22(37-26)13-19(30)15-33-16(2)28/h6-9,11-12,18,22-28H,1,10,13-17H2,2-5H3;4-7,9-10,20,22-27,32H,1,8,11-15H2,2-3H3/t18-,22-,23-,24+,25-,26+,27+,28-,29?;20-,22-,23+,24+,25+,26-,27-/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;[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-oxopropyl] 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;[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-oxopropyl] acetate has a molecular weight of 1051.19 g/mol, XLogP of 5.57, 23 rotatable bonds, 1 hydrogen bond donors, and 19 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;[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-oxopropyl] acetate is sourced from PubChem (CID 157479599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).