(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C35H45BrO4 — CID 57397153

About (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 57397153) has the molecular formula C35H45BrO4 and a molecular weight of 609.65 g/mol. Its IUPAC name is (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

• Compound Name: (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
• PubChem CID: 57397153
• Molecular Formula: C35H45BrO4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 608.25
• IUPAC Name: (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
• SMILES: COc1cc(/C=C/c2cc(Br)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc(O)c1C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C35H45BrO4/c1-22(2)9-8-10-23(3)11-14-27-29(37)19-25(20-30(27)39-7)13-12-24-17-26-21-31-34(4,5)32(38)15-16-35(31,6)40-33(26)28(36)18-24/h9,11-13,17-20,31-32,37-38H,8,10,14-16,21H2,1-7H3/b13-12+,23-11+/t31-,32-,35-/m1/s1
• InChIKey: GWXOZNLHECUCEI-KFNWDQBUSA-N
• XLogP: 9.06
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
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 (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

The IUPAC name of (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 57397153) is (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

What is the SMILES notation for (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

The canonical SMILES for (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COc1cc(/C=C/c2cc(Br)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc(O)c1C/C=C(\C)CCC=C(C)C.

What is the InChIKey of (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

The InChIKey is GWXOZNLHECUCEI-KFNWDQBUSA-N. The full InChI is InChI=1S/C35H45BrO4/c1-22(2)9-8-10-23(3)11-14-27-29(37)19-25(20-30(27)39-7)13-12-24-17-26-21-31-34(4,5)32(38)15-16-35(31,6)40-33(26)28(36)18-24/h9,11-13,17-20,31-32,37-38H,8,10,14-16,21H2,1-7H3/b13-12+,23-11+/t31-,32-,35-/m1/s1.

What are the key properties of (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 609.65 g/mol, XLogP of 9.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 57397153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).