6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol

C31H37NO4 — CID 131969929

About 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol

6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol (PubChem CID 131969929) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol.

Molecular Properties

• Compound Name: 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol
• PubChem CID: 131969929
• Molecular Formula: C31H37NO4
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.27
• IUPAC Name: 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol
• SMILES: COc1cc(/C=C/c2cc(O)c3cc(CC=C(C)C)[nH]c3c2)cc2c1OC1CC[C@@H](O)C(C)(C)[C@H]1C2
• InChI: InChI=1S/C31H37NO4/c1-18(2)6-9-22-17-23-25(32-22)13-20(14-26(23)33)8-7-19-12-21-16-24-27(10-11-29(34)31(24,3)4)36-30(21)28(15-19)35-5/h6-8,12-15,17,24,27,29,32-34H,9-11,16H2,1-5H3/b8-7+/t24-,27?,29+/m0/s1
• InChIKey: XXDKLKJZCUGDIM-YZPKGVJCSA-N
• XLogP: 6.66
• TPSA: 74.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol?

The IUPAC name of 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol (CID 131969929) is 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol.

What is the SMILES notation for 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol?

The canonical SMILES for 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol is COc1cc(/C=C/c2cc(O)c3cc(CC=C(C)C)[nH]c3c2)cc2c1OC1CC[C@@H](O)C(C)(C)[C@H]1C2.

What is the InChIKey of 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol?

The InChIKey is XXDKLKJZCUGDIM-YZPKGVJCSA-N. The full InChI is InChI=1S/C31H37NO4/c1-18(2)6-9-22-17-23-25(32-22)13-20(14-26(23)33)8-7-19-12-21-16-24-27(10-11-29(34)31(24,3)4)36-30(21)28(15-19)35-5/h6-8,12-15,17,24,27,29,32-34H,9-11,16H2,1-5H3/b8-7+/t24-,27?,29+/m0/s1.

What are the key properties of 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol?

6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol has a molecular weight of 487.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol is sourced from PubChem (CID 131969929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).