ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal

C23H36O4 — CID 143960408

About ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal

ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal (PubChem CID 143960408) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal.

Molecular Properties

• Compound Name: ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal
• PubChem CID: 143960408
• Molecular Formula: C23H36O4
• Molecular Weight: 376.54 g/mol
• Exact Mass: 376.26
• IUPAC Name: ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal
• SMILES: CC.CC[C@@]12CC[C@@H](C)C(Cc3ccc(OC)c(O)c31)C2CC(C=O)OC
• InChI: InChI=1S/C21H30O4.C2H6/c1-5-21-9-8-13(2)16(17(21)11-15(12-22)24-3)10-14-6-7-18(25-4)20(23)19(14)21;1-2/h6-7,12-13,15-17,23H,5,8-11H2,1-4H3;1-2H3/t13-,15?,16?,17?,21+;/m1./s1
• InChIKey: LBKLAZIOGUJCJB-BWAMJJHASA-N
• XLogP: 4.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal?

The IUPAC name of ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal (CID 143960408) is ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal.

What is the SMILES notation for ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal?

The canonical SMILES for ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal is CC.CC[C@@]12CC[C@@H](C)C(Cc3ccc(OC)c(O)c31)C2CC(C=O)OC.

What is the InChIKey of ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal?

The InChIKey is LBKLAZIOGUJCJB-BWAMJJHASA-N. The full InChI is InChI=1S/C21H30O4.C2H6/c1-5-21-9-8-13(2)16(17(21)11-15(12-22)24-3)10-14-6-7-18(25-4)20(23)19(14)21;1-2/h6-7,12-13,15-17,23H,5,8-11H2,1-4H3;1-2H3/t13-,15?,16?,17?,21+;/m1./s1.

What are the key properties of ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal?

ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal has a molecular weight of 376.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal is sourced from PubChem (CID 143960408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).