N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide

C27H41NO3 — CID 59086230

About N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide

N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide (PubChem CID 59086230) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide
• PubChem CID: 59086230
• Molecular Formula: C27H41NO3
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.31
• IUPAC Name: N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CNC(C)=O)CC21
• InChI: InChI=1S/C27H41NO3/c1-7-8-9-10-13-26(3,4)20-15-23(30)25-21-14-19(17-28-18(2)29)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22,30H,7-10,12-14,17H2,1-6H3,(H,28,29)/t21?,22-/m0/s1
• InChIKey: MPLIDKSNUNIYHC-KEKNWZKVSA-N
• XLogP: 6.37
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide?

The IUPAC name of N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide (CID 59086230) is N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide.

What is the SMILES notation for N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide?

The canonical SMILES for N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CNC(C)=O)CC21.

What is the InChIKey of N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide?

The InChIKey is MPLIDKSNUNIYHC-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H41NO3/c1-7-8-9-10-13-26(3,4)20-15-23(30)25-21-14-19(17-28-18(2)29)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22,30H,7-10,12-14,17H2,1-6H3,(H,28,29)/t21?,22-/m0/s1.

What are the key properties of N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide?

N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide has a molecular weight of 427.63 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide is sourced from PubChem (CID 59086230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).