2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate

C74H126O43 — CID 90339409

About 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate

2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate (PubChem CID 90339409) has the molecular formula C74H126O43 and a molecular weight of 1703.78 g/mol. Its IUPAC name is 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
• PubChem CID: 90339409
• Molecular Formula: C74H126O43
• Molecular Weight: 1703.78 g/mol
• Exact Mass: 1702.77
• IUPAC Name: 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
• SMILES: CC(CO)(CO)C(=O)CCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCCOCC(COCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)(COCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO
• InChI: InChI=1S/C74H126O43/c1-62(14-13-50(91)63(2,23-75)24-76,39-111-52(93)64(3,25-77)26-78)51(92)107-19-15-103-46-74(47-104-16-20-108-59(100)71(10,40-112-53(94)65(4,27-79)28-80)41-113-54(95)66(5,29-81)30-82,48-105-17-21-109-60(101)72(11,42-114-55(96)67(6,31-83)32-84)43-115-56(97)68(7,33-85)34-86)49-106-18-22-110-61(102)73(12,44-116-57(98)69(8,35-87)36-88)45-117-58(99)70(9,37-89)38-90/h75-90H,13-49H2,1-12H3
• InChIKey: MPBKBVRJPUHBOW-UHFFFAOYSA-N
• XLogP: -6.68
• TPSA: 666.97 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 65
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.78
LogP ≤ 5	-6.68
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

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 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?

The IUPAC name of 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate (CID 90339409) is 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate.

What is the SMILES notation for 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?

The canonical SMILES for 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate is CC(CO)(CO)C(=O)CCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCCOCC(COCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)(COCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COCCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO.

What is the InChIKey of 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?

The InChIKey is MPBKBVRJPUHBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H126O43/c1-62(14-13-50(91)63(2,23-75)24-76,39-111-52(93)64(3,25-77)26-78)51(92)107-19-15-103-46-74(47-104-16-20-108-59(100)71(10,40-112-53(94)65(4,27-79)28-80)41-113-54(95)66(5,29-81)30-82,48-105-17-21-109-60(101)72(11,42-114-55(96)67(6,31-83)32-84)43-115-56(97)68(7,33-85)34-86)49-106-18-22-110-61(102)73(12,44-116-57(98)69(8,35-87)36-88)45-117-58(99)70(9,37-89)38-90/h75-90H,13-49H2,1-12H3.

What are the key properties of 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate?

2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate has a molecular weight of 1703.78 g/mol, XLogP of -6.68, 65 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethyl 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 90339409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).