(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate

C26H39NO3 — CID 46190762

About (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate

(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate (PubChem CID 46190762) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate
• PubChem CID: 46190762
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate
• SMILES: CCCCCc1cc(OC(=O)[C@@H](N)C(C)C)c2c(c1)OC(C)(C)C1CCC(C)=CC21
• InChI: InChI=1S/C26H39NO3/c1-7-8-9-10-18-14-21(29-25(28)24(27)16(2)3)23-19-13-17(4)11-12-20(19)26(5,6)30-22(23)15-18/h13-16,19-20,24H,7-12,27H2,1-6H3/t19?,20?,24-/m0/s1
• InChIKey: NKEVDTFHDLSGDG-IMQCZEGASA-N
• XLogP: 5.92
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate?

The IUPAC name of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate (CID 46190762) is (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate is CCCCCc1cc(OC(=O)[C@@H](N)C(C)C)c2c(c1)OC(C)(C)C1CCC(C)=CC21.

What is the InChIKey of (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate?

The InChIKey is NKEVDTFHDLSGDG-IMQCZEGASA-N. The full InChI is InChI=1S/C26H39NO3/c1-7-8-9-10-18-14-21(29-25(28)24(27)16(2)3)23-19-13-17(4)11-12-20(19)26(5,6)30-22(23)15-18/h13-16,19-20,24H,7-12,27H2,1-6H3/t19?,20?,24-/m0/s1.

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

(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate has a molecular weight of 413.60 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 46190762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).