1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C32H43NO16 — CID 67755795

About 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67755795) has the molecular formula C32H43NO16 and a molecular weight of 697.69 g/mol. Its IUPAC name is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 67755795
• Molecular Formula: C32H43NO16
• Molecular Weight: 697.69 g/mol
• Exact Mass: 697.26
• IUPAC Name: 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)NCC)C2OCOCCOC)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C32H43NO16/c1-6-33-29(41)47-24-23(45-17-44-15-14-43-5)30(48-25(26(35)36)31(42,27(37)38)32(24,49-30)28(39)40)13-12-18(2)22(46-20(4)34)19(3)16-21-10-8-7-9-11-21/h7-11,19,22-25,42H,2,6,12-17H2,1,3-5H3,(H,33,41)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: XODWKMSPYAUOOQ-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 242.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.69
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67755795) is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

What is the SMILES notation for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The canonical SMILES for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)NCC)C2OCOCCOC)C(OC(C)=O)C(C)Cc1ccccc1.

What is the InChIKey of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The InChIKey is XODWKMSPYAUOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO16/c1-6-33-29(41)47-24-23(45-17-44-15-14-43-5)30(48-25(26(35)36)31(42,27(37)38)32(24,49-30)28(39)40)13-12-18(2)22(46-20(4)34)19(3)16-21-10-8-7-9-11-21/h7-11,19,22-25,42H,2,6,12-17H2,1,3-5H3,(H,33,41)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 697.69 g/mol, XLogP of 1.10, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(ethylcarbamoyloxy)-4-hydroxy-7-(2-methoxyethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67755795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).