2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate

C64H78O19 — CID 162073456

About 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate

2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate (PubChem CID 162073456) has the molecular formula C64H78O19 and a molecular weight of 1151.31 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate.

Molecular Properties

• Compound Name: 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate
• PubChem CID: 162073456
• Molecular Formula: C64H78O19
• Molecular Weight: 1151.31 g/mol
• Exact Mass: 1150.51
• IUPAC Name: 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate
• SMILES: COC(=O)c1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\C[C@H](C)O)OCc2ccc(OC)cc2)c1C(=O)O.COC(=O)c1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1CC=C2
• InChI: InChI=1S/C32H40O10.C32H38O9/c1-20(33)9-7-11-26(40-19-21-13-15-23(37-4)16-14-21)29-27(41-32(2,3)42-29)12-8-10-22-17-24(38-5)18-25(31(36)39-6)28(22)30(34)35;1-20-9-7-11-26(38-19-21-13-15-23(35-4)16-14-21)29-27(40-32(2,3)41-29)12-8-10-22-17-24(36-5)18-25(30(33)37-6)28(22)31(34)39-20/h7-8,10-11,13-18,20,26-27,29,33H,9,12,19H2,1-6H3,(H,34,35);7-8,10-11,13-18,20,26-27,29H,9,12,19H2,1-6H3/b10-8+,11-7-;10-8?,11-7-/t2*20-,26?,27-,29+/m00/s1
• InChIKey: ZBJYBRWQJWAMKU-BHQFXWPFSA-N
• XLogP: 10.53
• TPSA: 228.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.31
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate?

The IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate (CID 162073456) is 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate.

What is the SMILES notation for 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate?

The canonical SMILES for 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate is COC(=O)c1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\C[C@H](C)O)OCc2ccc(OC)cc2)c1C(=O)O.COC(=O)c1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1CC=C2.

What is the InChIKey of 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate?

The InChIKey is ZBJYBRWQJWAMKU-BHQFXWPFSA-N. The full InChI is InChI=1S/C32H40O10.C32H38O9/c1-20(33)9-7-11-26(40-19-21-13-15-23(37-4)16-14-21)29-27(41-32(2,3)42-29)12-8-10-22-17-24(38-5)18-25(31(36)39-6)28(22)30(34)35;1-20-9-7-11-26(38-19-21-13-15-23(35-4)16-14-21)29-27(40-32(2,3)41-29)12-8-10-22-17-24(36-5)18-25(30(33)37-6)28(22)31(34)39-20/h7-8,10-11,13-18,20,26-27,29,33H,9,12,19H2,1-6H3,(H,34,35);7-8,10-11,13-18,20,26-27,29H,9,12,19H2,1-6H3/b10-8+,11-7-;10-8?,11-7-/t2*20-,26?,27-,29+/m00/s1.

What are the key properties of 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate?

2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate has a molecular weight of 1151.31 g/mol, XLogP of 10.53, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate is sourced from PubChem (CID 162073456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).