(6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

C42H54O14 — CID 10373075

About (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

(6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10373075) has the molecular formula C42H54O14 and a molecular weight of 782.88 g/mol. Its IUPAC name is (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• PubChem CID: 10373075
• Molecular Formula: C42H54O14
• Molecular Weight: 782.88 g/mol
• Exact Mass: 782.35
• IUPAC Name: (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• SMILES: COC(=O)C1OC2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)OC(C(=O)O)([C@H](OC(=O)CCCCCCCCc3ccccc3)[C@H]2O)C1(O)C(=O)O
• InChI: InChI=1S/C42H54O14/c1-28(18-16-24-31-22-13-9-14-23-31)32(53-29(2)43)25-17-27-40-34(45)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(46)52-3)54-33(44)26-15-7-5-4-6-10-19-30-20-11-8-12-21-30/h8-9,11-14,16,20-24,28,32,34-36,45,51H,4-7,10,15,17-19,25-27H2,1-3H3,(H,47,48)(H,49,50)/b24-16+/t28?,32?,34-,35-,36?,40?,41?,42?/m1/s1
• InChIKey: BTUBUBHKZNOKLU-VYJHOSAKSA-N
• XLogP: 5.01
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.88
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The IUPAC name of (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10373075) is (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

What is the SMILES notation for (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The canonical SMILES for (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is COC(=O)C1OC2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)OC(C(=O)O)([C@H](OC(=O)CCCCCCCCc3ccccc3)[C@H]2O)C1(O)C(=O)O.

What is the InChIKey of (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The InChIKey is BTUBUBHKZNOKLU-VYJHOSAKSA-N. The full InChI is InChI=1S/C42H54O14/c1-28(18-16-24-31-22-13-9-14-23-31)32(53-29(2)43)25-17-27-40-34(45)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(46)52-3)54-33(44)26-15-7-5-4-6-10-19-30-20-11-8-12-21-30/h8-9,11-14,16,20-24,28,32,34-36,45,51H,4-7,10,15,17-19,25-27H2,1-3H3,(H,47,48)(H,49,50)/b24-16+/t28?,32?,34-,35-,36?,40?,41?,42?/m1/s1.

What are the key properties of (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

(6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 782.88 g/mol, XLogP of 5.01, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnonanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10373075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).