4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid

C33H40N2O9 — CID 59467150

About 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid

4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 59467150) has the molecular formula C33H40N2O9 and a molecular weight of 608.69 g/mol. Its IUPAC name is 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 59467150
• Molecular Formula: C33H40N2O9
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.27
• IUPAC Name: 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid
• SMILES: COCOc1cc2c(ncn2C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O
• InChI: InChI=1S/C33H40N2O9/c1-20(21(2)36)15-16-25(42-32(39)22-11-8-7-9-12-22)30-26(43-33(3,4)44-30)14-10-13-23-28(31(37)38)27(41-19-40-6)17-24-29(23)34-18-35(24)5/h7-13,15-18,20-21,25-26,30,36H,14,19H2,1-6H3,(H,37,38)/b13-10+,16-15-/t20-,21+,25?,26+,30-/m1/s1
• InChIKey: KIQVXVQIGUBTKF-OUXGFOSVSA-N
• XLogP: 4.98
• TPSA: 138.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid (CID 59467150) is 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid is COCOc1cc2c(ncn2C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O.

What is the InChIKey of 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid?

The InChIKey is KIQVXVQIGUBTKF-OUXGFOSVSA-N. The full InChI is InChI=1S/C33H40N2O9/c1-20(21(2)36)15-16-25(42-32(39)22-11-8-7-9-12-22)30-26(43-33(3,4)44-30)14-10-13-23-28(31(37)38)27(41-19-40-6)17-24-29(23)34-18-35(24)5/h7-13,15-18,20-21,25-26,30,36H,14,19H2,1-6H3,(H,37,38)/b13-10+,16-15-/t20-,21+,25?,26+,30-/m1/s1.

What are the key properties of 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid?

4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 608.69 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 59467150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).