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

C27H41NO4 — CID 15433415

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

[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate (PubChem CID 15433415) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate.

Molecular Properties

• Compound Name: [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
• PubChem CID: 15433415
• Molecular Formula: C27H41NO4
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.30
• IUPAC Name: [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)CN)C[C@H]21
• InChI: InChI=1S/C27H41NO4/c1-6-7-8-9-12-26(2,3)19-14-22(29)25-20-13-18(17-31-24(30)16-28)10-11-21(20)27(4,5)32-23(25)15-19/h10,14-15,20-21,29H,6-9,11-13,16-17,28H2,1-5H3/t20-,21-/m0/s1
• InChIKey: CGZNWTPZAITMOG-SFTDATJTSA-N
• XLogP: 5.73
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	5.73
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'}

Frequently Asked Questions

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

The IUPAC name of [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate (CID 15433415) is [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate.

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

The canonical SMILES for [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(COC(=O)CN)C[C@H]21.

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

The InChIKey is CGZNWTPZAITMOG-SFTDATJTSA-N. The full InChI is InChI=1S/C27H41NO4/c1-6-7-8-9-12-26(2,3)19-14-22(29)25-20-13-18(17-31-24(30)16-28)10-11-21(20)27(4,5)32-23(25)15-19/h10,14-15,20-21,29H,6-9,11-13,16-17,28H2,1-5H3/t20-,21-/m0/s1.

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

[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate has a molecular weight of 443.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate is sourced from PubChem (CID 15433415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).