(Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

C25H38O4 — CID 162866989

About (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

(Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 162866989) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• PubChem CID: 162866989
• Molecular Formula: C25H38O4
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.28
• IUPAC Name: (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• SMILES: C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)[C@H]2CC=C(C)[C@@H](CC/C(C)=C\C(=O)O)[C@]2(C)C1
• InChI: InChI=1S/C25H38O4/c1-8-17(3)23(28)29-19-14-24(5,6)21-12-10-18(4)20(25(21,7)15-19)11-9-16(2)13-22(26)27/h8,10,13,19-21H,9,11-12,14-15H2,1-7H3,(H,26,27)/b16-13-,17-8-/t19-,20-,21-,25+/m1/s1
• InChIKey: LEMSFGHOXFQURQ-GLBIYOOKSA-N
• XLogP: 6.08
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?

The IUPAC name of (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 162866989) is (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

What is the SMILES notation for (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?

The canonical SMILES for (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)[C@H]2CC=C(C)[C@@H](CC/C(C)=C\C(=O)O)[C@]2(C)C1.

What is the InChIKey of (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?

The InChIKey is LEMSFGHOXFQURQ-GLBIYOOKSA-N. The full InChI is InChI=1S/C25H38O4/c1-8-17(3)23(28)29-19-14-24(5,6)21-12-10-18(4)20(25(21,7)15-19)11-9-16(2)13-22(26)27/h8,10,13,19-21H,9,11-12,14-15H2,1-7H3,(H,26,27)/b16-13-,17-8-/t19-,20-,21-,25+/m1/s1.

What are the key properties of (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?

(Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 402.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-[(1R,4aR,7R,8aR)-2,5,5,8a-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 162866989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).