[5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

C33H52O9 — CID 162897609

About [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

[5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate (PubChem CID 162897609) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
• PubChem CID: 162897609
• Molecular Formula: C33H52O9
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.36
• IUPAC Name: [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C(OC2OC(C)C(O)C(O)C2O)CC2(C)C(CCC(C)=CCOC(C)=O)C(C)=CCC2C1(C)C
• InChI: InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-28(37)27(36)26(35)21(5)40-31)17-33(9)23(13-11-18(2)15-16-39-22(6)34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,35-37H,11,13-14,16-17H2,1-9H3
• InChIKey: NECBARIBANEAGM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

The IUPAC name of [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate (CID 162897609) is [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

The canonical SMILES for [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC2OC(C)C(O)C(O)C2O)CC2(C)C(CCC(C)=CCOC(C)=O)C(C)=CCC2C1(C)C.

What is the InChIKey of [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

The InChIKey is NECBARIBANEAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-28(37)27(36)26(35)21(5)40-31)17-33(9)23(13-11-18(2)15-16-39-22(6)34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,35-37H,11,13-14,16-17H2,1-9H3.

What are the key properties of [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

[5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate has a molecular weight of 592.77 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162897609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).