(2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate

C48H68O9 — CID 20625865

IUPAC(2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C48H68O9/c1-25-30-9-10-31(21-30)39(25)40-37(41(50)55-42(40)51)23-46(3,44(53)57-48(5)34-17-28-12-29(19-34)20-35(48)18-28)24-45(2)22-36(54-43(45)52)7-6-8-38(49)56-47(4)32-13-26-11-27(15-32)16-33(47)14-26/h25-37,39-40H,6-24H2,1-5H3
InChIKeyYOQVLDJGGXEVAS-UHFFFAOYSA-N
MW789.06 g/mol
LogP8.78
Rot. Bonds12

About (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate

(2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate (PubChem CID 20625865) has the molecular formula C48H68O9 and a molecular weight of 789.06 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
PubChem CID20625865
Molecular FormulaC48H68O9
Molecular Weight789.06 g/mol
Exact Mass788.49
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C48H68O9/c1-25-30-9-10-31(21-30)39(25)40-37(41(50)55-42(40)51)23-46(3,44(53)57-48(5)34-17-28-12-29(19-34)20-35(48)18-28)24-45(2)22-36(54-43(45)52)7-6-8-38(49)56-47(4)32-13-26-11-27(15-32)16-33(47)14-26/h25-37,39-40H,6-24H2,1-5H3
InChIKeyYOQVLDJGGXEVAS-UHFFFAOYSA-N
XLogP8.78
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate (CID 20625865) is (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate is CC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
The InChIKey is YOQVLDJGGXEVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68O9/c1-25-30-9-10-31(21-30)39(25)40-37(41(50)55-42(40)51)23-46(3,44(53)57-48(5)34-17-28-12-29(19-34)20-35(48)18-28)24-45(2)22-36(54-43(45)52)7-6-8-38(49)56-47(4)32-13-26-11-27(15-32)16-33(47)14-26/h25-37,39-40H,6-24H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
(2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate has a molecular weight of 789.06 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate is sourced from PubChem (CID 20625865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).