6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid

C30H46O10 — CID 18724143

About 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid

6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18724143) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 18724143
• Molecular Formula: C30H46O10
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.31
• IUPAC Name: 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCC(C)(CC(C)(C)C(=O)OC1C(O)C2CC(C(=O)OC(C)(C)C)C1C2)C(=O)OC1C(O)C2CC(C(=O)O)C1C2
• InChI: InChI=1S/C30H46O10/c1-8-30(7,27(37)39-22-16-9-14(20(22)31)11-18(16)24(33)34)13-29(5,6)26(36)38-23-17-10-15(21(23)32)12-19(17)25(35)40-28(2,3)4/h14-23,31-32H,8-13H2,1-7H3,(H,33,34)
• InChIKey: BKYWJSCQLLXJBA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid (CID 18724143) is 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid is CCC(C)(CC(C)(C)C(=O)OC1C(O)C2CC(C(=O)OC(C)(C)C)C1C2)C(=O)OC1C(O)C2CC(C(=O)O)C1C2.

What is the InChIKey of 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is BKYWJSCQLLXJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O10/c1-8-30(7,27(37)39-22-16-9-14(20(22)31)11-18(16)24(33)34)13-29(5,6)26(36)38-23-17-10-15(21(23)32)12-19(17)25(35)40-28(2,3)4/h14-23,31-32H,8-13H2,1-7H3,(H,33,34).

What are the key properties of 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid?

6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 566.69 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18724143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).