[(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate

C31H32O8 — CID 162930136

About [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate

[(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate (PubChem CID 162930136) has the molecular formula C31H32O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate
• PubChem CID: 162930136
• Molecular Formula: C31H32O8
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.21
• IUPAC Name: [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate
• SMILES: COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(=O)C=Cc1ccccc1)[C@H](C)[C@H](C)C2
• InChI: InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/t17-,18-,28+/m1/s1
• InChIKey: MWCNCFCBBXKOCI-AYEUKFJJSA-N
• XLogP: 5.94
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate (CID 162930136) is [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate is COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(=O)C=Cc1ccccc1)[C@H](C)[C@H](C)C2.

What is the InChIKey of [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate?

The InChIKey is MWCNCFCBBXKOCI-AYEUKFJJSA-N. The full InChI is InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/t17-,18-,28+/m1/s1.

What are the key properties of [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate?

[(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate has a molecular weight of 532.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10R,11S)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162930136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).