[6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C77H68O24 — CID 59701753

About [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 59701753) has the molecular formula C77H68O24 and a molecular weight of 1377.37 g/mol. Its IUPAC name is [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 59701753
• Molecular Formula: C77H68O24
• Molecular Weight: 1377.37 g/mol
• Exact Mass: 1376.41
• IUPAC Name: [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CC1(C)OC2[C@@H](O[C@@H](C(O)COC3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)[C@@H]2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)O1
• InChI: InChI=1S/C77H68O24/c1-77(2)100-65-60(99-75-64(97-73(86)53-41-25-10-26-42-53)62(95-71(84)51-37-21-8-22-38-51)59(93-69(82)49-33-17-6-18-34-49)56(91-75)45-88-67(80)47-29-13-4-14-30-47)57(98-76(65)101-77)54(78)43-89-74-63(96-72(85)52-39-23-9-24-40-52)61(94-70(83)50-35-19-7-20-36-50)58(92-68(81)48-31-15-5-16-32-48)55(90-74)44-87-66(79)46-27-11-3-12-28-46/h3-42,54-65,74-76,78H,43-45H2,1-2H3/t54?,55?,56?,57-,58?,59?,60-,61?,62?,63?,64?,65?,74?,75?,76-/m0/s1
• InChIKey: ONIACHSTGAHCNH-HZJJTCMASA-N
• XLogP: 9.14
• TPSA: 295.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.37
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 59701753) is [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CC1(C)OC2[C@@H](O[C@@H](C(O)COC3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)[C@@H]2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)O1.

What is the InChIKey of [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is ONIACHSTGAHCNH-HZJJTCMASA-N. The full InChI is InChI=1S/C77H68O24/c1-77(2)100-65-60(99-75-64(97-73(86)53-41-25-10-26-42-53)62(95-71(84)51-37-21-8-22-38-51)59(93-69(82)49-33-17-6-18-34-49)56(91-75)45-88-67(80)47-29-13-4-14-30-47)57(98-76(65)101-77)54(78)43-89-74-63(96-72(85)52-39-23-9-24-40-52)61(94-70(83)50-35-19-7-20-36-50)58(92-68(81)48-31-15-5-16-32-48)55(90-74)44-87-66(79)46-27-11-3-12-28-46/h3-42,54-65,74-76,78H,43-45H2,1-2H3/t54?,55?,56?,57-,58?,59?,60-,61?,62?,63?,64?,65?,74?,75?,76-/m0/s1.

What are the key properties of [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 1377.37 g/mol, XLogP of 9.14, 24 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 59701753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).