2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid

C85H130O23 — CID 159818675

About 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid

2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid (PubChem CID 159818675) has the molecular formula C85H130O23 and a molecular weight of 1519.95 g/mol. Its IUPAC name is 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid
• PubChem CID: 159818675
• Molecular Formula: C85H130O23
• Molecular Weight: 1519.95 g/mol
• Exact Mass: 1518.90
• IUPAC Name: 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid
• SMILES: CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C(O)C2CCC1C1C(=O)OCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O.CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C(OC)C2OC1C1C(=O)OCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H66O11.C42H64O12/c1-11-40(7,34(46)47)21-42(9,36(49)53-38(2,3)4)22-41(8,37(50)54-43(10)18-23-17-29(43)25-14-12-13-24(23)25)20-39(5,6)35(48)52-32-27-16-15-26(31(32)44)28-19-51-33(45)30(27)28;1-12-39(7,33(44)45)20-41(9,35(47)53-37(2,3)4)21-40(8,36(48)54-42(10)17-22-16-26(42)24-15-13-14-23(22)24)19-38(5,6)34(46)52-31-29-27-25(18-50-32(27)43)28(51-29)30(31)49-11/h23-32,44H,11-22H2,1-10H3,(H,46,47);22-31H,12-21H2,1-11H3,(H,44,45)
• InChIKey: NLYIQKHTFILDHD-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 323.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.95
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid?

The IUPAC name of 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid (CID 159818675) is 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid.

What is the SMILES notation for 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid?

The canonical SMILES for 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C(O)C2CCC1C1C(=O)OCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O.CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C(OC)C2OC1C1C(=O)OCC21)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid?

The InChIKey is NLYIQKHTFILDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O11.C42H64O12/c1-11-40(7,34(46)47)21-42(9,36(49)53-38(2,3)4)22-41(8,37(50)54-43(10)18-23-17-29(43)25-14-12-13-24(23)25)20-39(5,6)35(48)52-32-27-16-15-26(31(32)44)28-19-51-33(45)30(27)28;1-12-39(7,33(44)45)20-41(9,35(47)53-37(2,3)4)21-40(8,36(48)54-42(10)17-22-16-26(42)24-15-13-14-23(22)24)19-38(5,6)34(46)52-31-29-27-25(18-50-32(27)43)28(51-29)30(31)49-11/h23-32,44H,11-22H2,1-10H3,(H,46,47);22-31H,12-21H2,1-11H3,(H,44,45).

What are the key properties of 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid?

2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid has a molecular weight of 1519.95 g/mol, XLogP of 13.19, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid is sourced from PubChem (CID 159818675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).