5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde

C30H36O5 — CID 147656237

About 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde

5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 147656237) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

• Compound Name: 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde
• PubChem CID: 147656237
• Molecular Formula: C30H36O5
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.26
• IUPAC Name: 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde
• SMILES: CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc1C=O
• InChI: InChI=1S/C30H36O5/c1-18(2)6-9-23-22(17-31)13-20(14-24(23)32)8-7-19-12-21-16-26-29(3,4)27(34)10-11-30(26,5)35-28(21)25(33)15-19/h6-8,12-15,17,26-27,32-34H,9-11,16H2,1-5H3/b8-7+/t26-,27-,30-/m1/s1
• InChIKey: GKLMGTGMSNLKQF-IHXPRAQDSA-N
• XLogP: 6.08
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde?

The IUPAC name of 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde (CID 147656237) is 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde.

What is the SMILES notation for 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde?

The canonical SMILES for 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde is CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc1C=O.

What is the InChIKey of 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde?

The InChIKey is GKLMGTGMSNLKQF-IHXPRAQDSA-N. The full InChI is InChI=1S/C30H36O5/c1-18(2)6-9-23-22(17-31)13-20(14-24(23)32)8-7-19-12-21-16-26-29(3,4)27(34)10-11-30(26,5)35-28(21)25(33)15-19/h6-8,12-15,17,26-27,32-34H,9-11,16H2,1-5H3/b8-7+/t26-,27-,30-/m1/s1.

What are the key properties of 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde?

5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 476.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 147656237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).