(1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C19H35O2P — CID 59977742

About (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 59977742) has the molecular formula C19H35O2P and a molecular weight of 326.46 g/mol. Its IUPAC name is (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

• Compound Name: (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• PubChem CID: 59977742
• Molecular Formula: C19H35O2P
• Molecular Weight: 326.46 g/mol
• Exact Mass: 326.24
• IUPAC Name: (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• SMILES: C=C[C@]12CCCC(O)C1CC[C@@H]2C(C)CCCC(C)(C)OP
• InChI: InChI=1S/C19H35O2P/c1-5-19-13-7-9-17(20)16(19)11-10-15(19)14(2)8-6-12-18(3,4)21-22/h5,14-17,20H,1,6-13,22H2,2-4H3/t14?,15-,16?,17?,19-/m1/s1
• InChIKey: HXOBEPXDFZNIAD-YZPQZGRSSA-N
• XLogP: 5.12
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The IUPAC name of (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 59977742) is (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

What is the SMILES notation for (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The canonical SMILES for (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C=C[C@]12CCCC(O)C1CC[C@@H]2C(C)CCCC(C)(C)OP.

What is the InChIKey of (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

The InChIKey is HXOBEPXDFZNIAD-YZPQZGRSSA-N. The full InChI is InChI=1S/C19H35O2P/c1-5-19-13-7-9-17(20)16(19)11-10-15(19)14(2)8-6-12-18(3,4)21-22/h5,14-17,20H,1,6-13,22H2,2-4H3/t14?,15-,16?,17?,19-/m1/s1.

What are the key properties of (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?

(1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 326.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7aS)-7a-ethenyl-1-(6-methyl-6-phosphanyloxyheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 59977742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).