[3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C37H54O12 — CID 162988296

About [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162988296) has the molecular formula C37H54O12 and a molecular weight of 690.83 g/mol. Its IUPAC name is [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162988296
• Molecular Formula: C37H54O12
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.36
• IUPAC Name: [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: C=CC1(C)CCC2C(C)(CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(OC(=O)C=Cc4cc(OC)c(O)c(OC)c4)CCC23C)O1
• InChI: InChI=1S/C37H54O12/c1-8-34(2)14-11-26-35(3)15-13-27(48-28(39)10-9-21-17-22(44-6)29(40)23(18-21)45-7)36(4,25(35)12-16-37(26,5)49-34)20-46-33-32(43)31(42)30(41)24(19-38)47-33/h8-10,17-18,24-27,30-33,38,40-43H,1,11-16,19-20H2,2-7H3
• InChIKey: UTFOKRYLFYXSFK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 173.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162988296) is [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is C=CC1(C)CCC2C(C)(CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(OC(=O)C=Cc4cc(OC)c(O)c(OC)c4)CCC23C)O1.

What is the InChIKey of [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is UTFOKRYLFYXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O12/c1-8-34(2)14-11-26-35(3)15-13-27(48-28(39)10-9-21-17-22(44-6)29(40)23(18-21)45-7)36(4,25(35)12-16-37(26,5)49-34)20-46-33-32(43)31(42)30(41)24(19-38)47-33/h8-10,17-18,24-27,30-33,38,40-43H,1,11-16,19-20H2,2-7H3.

What are the key properties of [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 690.83 g/mol, XLogP of 3.50, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethenyl-3,4a,7,10a-tetramethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162988296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).