5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C44H58O12 — CID 20591020

About 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20591020) has the molecular formula C44H58O12 and a molecular weight of 778.94 g/mol. Its IUPAC name is 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 20591020
• Molecular Formula: C44H58O12
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.39
• IUPAC Name: 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C2CC(CC2C(=O)O)C1C1C(C2C(=O)OC(=O)C2C2C3CC(CC3C(=O)OC(C)(C)C)C2C2C(C)C3CC2C2C(=O)OC(=O)C32)C2CC1C(CO)(CO)C2
• InChI: InChI=1S/C44H58O12/c1-15-20-6-17(8-23(20)37(47)48)27(15)34-26-10-19(12-44(26,13-45)14-46)30(34)35-36(42(53)55-41(35)52)31-22-7-18(9-24(22)38(49)56-43(3,4)5)29(31)28-16(2)21-11-25(28)33-32(21)39(50)54-40(33)51/h15-36,45-46H,6-14H2,1-5H3,(H,47,48)
• InChIKey: KVFJEIDFLISHQY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20591020) is 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CC(CC2C(=O)O)C1C1C(C2C(=O)OC(=O)C2C2C3CC(CC3C(=O)OC(C)(C)C)C2C2C(C)C3CC2C2C(=O)OC(=O)C32)C2CC1C(CO)(CO)C2.

What is the InChIKey of 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is KVFJEIDFLISHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O12/c1-15-20-6-17(8-23(20)37(47)48)27(15)34-26-10-19(12-44(26,13-45)14-46)30(34)35-36(42(53)55-41(35)52)31-22-7-18(9-24(22)38(49)56-43(3,4)5)29(31)28-16(2)21-11-25(28)33-32(21)39(50)54-40(33)51/h15-36,45-46H,6-14H2,1-5H3,(H,47,48).

What are the key properties of 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?

5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 778.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6,6-bis(hydroxymethyl)-3-[4-[3-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20591020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).