2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

C29H49NO3 — CID 101097271

About 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (PubChem CID 101097271) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
• PubChem CID: 101097271
• Molecular Formula: C29H49NO3
• Molecular Weight: 459.72 g/mol
• Exact Mass: 459.37
• IUPAC Name: 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
• SMILES: C=C(CCC(CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
• InChI: InChI=1S/C29H49NO3/c1-7-33-23(16-18-30)12-11-21(4)24-15-17-29(6)26(22(5)10-8-9-20(2)3)13-14-27(29)25(24)19-28(31)32/h20,22-27H,4,7-17,19H2,1-3,5-6H3,(H,31,32)/t22-,23?,24-,25-,26-,27+,29-/m1/s1
• InChIKey: HMATYMVCHXWQLT-JXISZKICSA-N
• XLogP: 7.64
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?

The IUPAC name of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (CID 101097271) is 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.

What is the SMILES notation for 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?

The canonical SMILES for 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is C=C(CCC(CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O.

What is the InChIKey of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?

The InChIKey is HMATYMVCHXWQLT-JXISZKICSA-N. The full InChI is InChI=1S/C29H49NO3/c1-7-33-23(16-18-30)12-11-21(4)24-15-17-29(6)26(22(5)10-8-9-20(2)3)13-14-27(29)25(24)19-28(31)32/h20,22-27H,4,7-17,19H2,1-3,5-6H3,(H,31,32)/t22-,23?,24-,25-,26-,27+,29-/m1/s1.

What are the key properties of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?

2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid has a molecular weight of 459.72 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is sourced from PubChem (CID 101097271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).