[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C26H38O5 — CID 146691855

About [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 146691855) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 146691855
• Molecular Formula: C26H38O5
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.27
• IUPAC Name: [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: CCCCCc1cc(OC(=O)C(C)(CO)CO)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C26H38O5/c1-6-7-8-9-18-13-21(30-24(29)26(5,15-27)16-28)23-19-12-17(2)10-11-20(19)25(3,4)31-22(23)14-18/h12-14,19-20,27-28H,6-11,15-16H2,1-5H3/t19-,20?/m1/s1
• InChIKey: QITUEBBJIVUDPA-FIWHBWSRSA-N
• XLogP: 4.93
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 146691855) is [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CCCCCc1cc(OC(=O)C(C)(CO)CO)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21.

What is the InChIKey of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is QITUEBBJIVUDPA-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H38O5/c1-6-7-8-9-18-13-21(30-24(29)26(5,15-27)16-28)23-19-12-17(2)10-11-20(19)25(3,4)31-22(23)14-18/h12-14,19-20,27-28H,6-11,15-16H2,1-5H3/t19-,20?/m1/s1.

What are the key properties of [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 430.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 146691855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).