5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C43H56O16 — CID 21335854

About 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 21335854) has the molecular formula C43H56O16 and a molecular weight of 828.90 g/mol. Its IUPAC name is 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• PubChem CID: 21335854
• Molecular Formula: C43H56O16
• Molecular Weight: 828.90 g/mol
• Exact Mass: 828.36
• IUPAC Name: 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)O)C1C1C2CC(CC2C(=O)OCCCO)C1C1C(C)C2CC1C(C(=O)OC1CCCO1)C2C(=O)OC1CCCO1
• InChI: InChI=1S/C43H56O16/c1-16-19-14-22(36(43(53)58-26-7-4-10-55-26)35(19)42(52)57-25-6-3-9-54-25)27(16)29-18-12-20(21(13-18)40(50)56-11-5-8-44)30(29)32-24-15-23(33(37(45)46)34(24)38(47)48)31(32)28-17(2)39(49)59-41(28)51/h16-36,44H,3-15H2,1-2H3,(H,45,46)(H,47,48)
• InChIKey: GFXFAEXEQYHCKZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 235.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.90
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The IUPAC name of 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 21335854) is 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

What is the SMILES notation for 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The canonical SMILES for 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)O)C1C1C2CC(CC2C(=O)OCCCO)C1C1C(C)C2CC1C(C(=O)OC1CCCO1)C2C(=O)OC1CCCO1.

What is the InChIKey of 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

The InChIKey is GFXFAEXEQYHCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O16/c1-16-19-14-22(36(43(53)58-26-7-4-10-55-26)35(19)42(52)57-25-6-3-9-54-25)27(16)29-18-12-20(21(13-18)40(50)56-11-5-8-44)30(29)32-24-15-23(33(37(45)46)34(24)38(47)48)31(32)28-17(2)39(49)59-41(28)51/h16-36,44H,3-15H2,1-2H3,(H,45,46)(H,47,48).

What are the key properties of 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?

5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 828.90 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-hydroxypropoxycarbonyl)-3-[3-methyl-5,6-bis(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 21335854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).