(1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C23H42O3 — CID 57069418

About (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 57069418) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

• Compound Name: (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• PubChem CID: 57069418
• Molecular Formula: C23H42O3
• Molecular Weight: 366.59 g/mol
• Exact Mass: 366.31
• IUPAC Name: (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• SMILES: CCCC(O)(CCC)COCC=CC(C)[C@H]1CC[C@@H]2[C@H](O)CCC[C@@]12C
• InChI: InChI=1S/C23H42O3/c1-5-13-23(25,14-6-2)17-26-16-8-9-18(3)19-11-12-20-21(24)10-7-15-22(19,20)4/h8-9,18-21,24-25H,5-7,10-17H2,1-4H3/t18?,19-,20-,21-,22+/m1/s1
• InChIKey: ZSKGQOZINZFUTF-BHAROJNPSA-N
• XLogP: 5.10
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.59
LogP ≤ 5	5.10
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 (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The IUPAC name of (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 57069418) is (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

What is the SMILES notation for (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The canonical SMILES for (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CCCC(O)(CCC)COCC=CC(C)[C@H]1CC[C@@H]2[C@H](O)CCC[C@@]12C.

What is the InChIKey of (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The InChIKey is ZSKGQOZINZFUTF-BHAROJNPSA-N. The full InChI is InChI=1S/C23H42O3/c1-5-13-23(25,14-6-2)17-26-16-8-9-18(3)19-11-12-20-21(24)10-7-15-22(19,20)4/h8-9,18-21,24-25H,5-7,10-17H2,1-4H3/t18?,19-,20-,21-,22+/m1/s1.

What are the key properties of (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

(1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 366.59 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 57069418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).