(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol

C20H32O — CID 162949127

About (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol

(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol (PubChem CID 162949127) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol.

Molecular Properties

• Compound Name: (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
• PubChem CID: 162949127
• Molecular Formula: C20H32O
• Molecular Weight: 288.48 g/mol
• Exact Mass: 288.25
• IUPAC Name: (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
• SMILES: C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@@H](O)C1
• InChI: InChI=1S/C20H32O/c1-6-19(4)12-14-8-9-16-18(2,3)10-7-11-20(16,5)17(14)15(21)13-19/h6,12,15-17,21H,1,7-11,13H2,2-5H3/t15-,16+,17-,19-,20+/m0/s1
• InChIKey: XRBKENSBHAHCBU-SQIBXOBRSA-N
• XLogP: 5.11
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	288.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol?

The IUPAC name of (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol (CID 162949127) is (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol.

What is the SMILES notation for (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol?

The canonical SMILES for (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol is C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@@H](O)C1.

What is the InChIKey of (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol?

The InChIKey is XRBKENSBHAHCBU-SQIBXOBRSA-N. The full InChI is InChI=1S/C20H32O/c1-6-19(4)12-14-8-9-16-18(2,3)10-7-11-20(16,5)17(14)15(21)13-19/h6,12,15-17,21H,1,7-11,13H2,2-5H3/t15-,16+,17-,19-,20+/m0/s1.

What are the key properties of (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol?

(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol has a molecular weight of 288.48 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol is sourced from PubChem (CID 162949127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).