4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

C49H76O9 — CID 162902899

About 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate (PubChem CID 162902899) has the molecular formula C49H76O9 and a molecular weight of 809.14 g/mol. Its IUPAC name is 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
• PubChem CID: 162902899
• Molecular Formula: C49H76O9
• Molecular Weight: 809.14 g/mol
• Exact Mass: 808.55
• IUPAC Name: 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
• SMILES: COC(=O)CCC(=O)OCC1CCC2(C)C(C)=CCCC2C1(C)CCC(C)=CCOC(=O)CCC(=O)OCC1CCC2(C)C(C)=CCCC2C1(C)CCC(C)=CCO
• InChI: InChI=1S/C49H76O9/c1-34(24-30-50)20-26-48(7)38(22-28-46(5)36(3)12-10-14-40(46)48)33-58-45(54)19-18-43(52)56-31-25-35(2)21-27-49(8)39(32-57-44(53)17-16-42(51)55-9)23-29-47(6)37(4)13-11-15-41(47)49/h12-13,24-25,38-41,50H,10-11,14-23,26-33H2,1-9H3
• InChIKey: BOEMOMZYCWHUMI-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.14
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate (CID 162902899) is 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCC1CCC2(C)C(C)=CCCC2C1(C)CCC(C)=CCOC(=O)CCC(=O)OCC1CCC2(C)C(C)=CCCC2C1(C)CCC(C)=CCO.

What is the InChIKey of 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?

The InChIKey is BOEMOMZYCWHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76O9/c1-34(24-30-50)20-26-48(7)38(22-28-46(5)36(3)12-10-14-40(46)48)33-58-45(54)19-18-43(52)56-31-25-35(2)21-27-49(8)39(32-57-44(53)17-16-42(51)55-9)23-29-47(6)37(4)13-11-15-41(47)49/h12-13,24-25,38-41,50H,10-11,14-23,26-33H2,1-9H3.

What are the key properties of 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?

4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 809.14 g/mol, XLogP of 10.35, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 162902899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).