tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

C41H54O10 — CID 23531119

IUPACtert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C41H54O10/c1-17-23-11-25(28-16-48-36(45)31(23)28)29(17)30-20-9-24(26(10-20)35(44)50-39(3,4)5)27(30)15-40(6,32-18(2)34(43)49-37(32)46)38(47)51-41-12-19-7-21(13-41)33(42)22(8-19)14-41/h17-32H,7-16H2,1-6H3
InChIKeyKSSBTGRKNIBDTK-UHFFFAOYSA-N
MW706.87 g/mol
LogP5.33
Rot. Bonds7

About tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23531119) has the molecular formula C41H54O10 and a molecular weight of 706.87 g/mol. Its IUPAC name is tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23531119
Molecular FormulaC41H54O10
Molecular Weight706.87 g/mol
Exact Mass706.37
IUPAC Nametert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C41H54O10/c1-17-23-11-25(28-16-48-36(45)31(23)28)29(17)30-20-9-24(26(10-20)35(44)50-39(3,4)5)27(30)15-40(6,32-18(2)34(43)49-37(32)46)38(47)51-41-12-19-7-21(13-41)33(42)22(8-19)14-41/h17-32H,7-16H2,1-6H3
InChIKeyKSSBTGRKNIBDTK-UHFFFAOYSA-N
XLogP5.33
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 23531119) is tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C(C)(CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KSSBTGRKNIBDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54O10/c1-17-23-11-25(28-16-48-36(45)31(23)28)29(17)30-20-9-24(26(10-20)35(44)50-39(3,4)5)27(30)15-40(6,32-18(2)34(43)49-37(32)46)38(47)51-41-12-19-7-21(13-41)33(42)22(8-19)14-41/h17-32H,7-16H2,1-6H3.
What are the key properties of tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 706.87 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxo-3-[(4-oxo-1-adamantyl)oxy]propyl]-5-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23531119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).