[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate

C40H72O3 — CID 162900343

About [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate

[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate (PubChem CID 162900343) has the molecular formula C40H72O3 and a molecular weight of 601.01 g/mol. Its IUPAC name is [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate.

Molecular Properties

• Compound Name: [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate
• PubChem CID: 162900343
• Molecular Formula: C40H72O3
• Molecular Weight: 601.01 g/mol
• Exact Mass: 600.55
• IUPAC Name: [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(/CO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
• InChI: InChI=1S/C40H72O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-38(42)43-32-29-36(33-41)28-31-40(5)35(3)27-30-39(4)34(2)24-23-25-37(39)40/h24,29,35,37,41H,6-23,25-28,30-33H2,1-5H3/b36-29+/t35-,37+,39+,40+/m1/s1
• InChIKey: NTUVSLFBUCCYBW-DOCLARNESA-N
• XLogP: 12.07
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.01
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	1
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 [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate?

The IUPAC name of [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate (CID 162900343) is [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate.

What is the SMILES notation for [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate?

The canonical SMILES for [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(/CO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12.

What is the InChIKey of [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate?

The InChIKey is NTUVSLFBUCCYBW-DOCLARNESA-N. The full InChI is InChI=1S/C40H72O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-38(42)43-32-29-36(33-41)28-31-40(5)35(3)27-30-39(4)34(2)24-23-25-37(39)40/h24,29,35,37,41H,6-23,25-28,30-33H2,1-5H3/b36-29+/t35-,37+,39+,40+/m1/s1.

What are the key properties of [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate?

[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate has a molecular weight of 601.01 g/mol, XLogP of 12.07, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate is sourced from PubChem (CID 162900343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).