1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate

C44H56O8 — CID 126482536

IUPAC1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(C1)CC(OC(=O)C1(C(=O)OC45CC6CC(CC(C6)C4)C5)CC1C=C)(C3)C2
InChIInChI=1S/C44H56O8/c1-3-33-22-43(33,35(45)49-39-12-25-5-26(13-39)7-27(6-25)14-39)37(47)51-41-18-31-11-32(19-41)21-42(20-31,24-41)52-38(48)44(23-34(44)4-2)36(46)50-40-15-28-8-29(16-40)10-30(9-28)17-40/h3-4,25-34H,1-2,5-24H2
InChIKeyIDSWJXRPBKOGDB-UHFFFAOYSA-N
MW712.92 g/mol
LogP7.57
Rot. Bonds10

About 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate

1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 126482536) has the molecular formula C44H56O8 and a molecular weight of 712.92 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID126482536
Molecular FormulaC44H56O8
Molecular Weight712.92 g/mol
Exact Mass712.40
IUPAC Name1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(C1)CC(OC(=O)C1(C(=O)OC45CC6CC(CC(C6)C4)C5)CC1C=C)(C3)C2
InChIInChI=1S/C44H56O8/c1-3-33-22-43(33,35(45)49-39-12-25-5-26(13-39)7-27(6-25)14-39)37(47)51-41-18-31-11-32(19-41)21-42(20-31,24-41)52-38(48)44(23-34(44)4-2)36(46)50-40-15-28-8-29(16-40)10-30(9-28)17-40/h3-4,25-34H,1-2,5-24H2
InChIKeyIDSWJXRPBKOGDB-UHFFFAOYSA-N
XLogP7.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate (CID 126482536) is 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate is C=CC1CC1(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(C1)CC(OC(=O)C1(C(=O)OC45CC6CC(CC(C6)C4)C5)CC1C=C)(C3)C2.
What is the InChIKey of 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is IDSWJXRPBKOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O8/c1-3-33-22-43(33,35(45)49-39-12-25-5-26(13-39)7-27(6-25)14-39)37(47)51-41-18-31-11-32(19-41)21-42(20-31,24-41)52-38(48)44(23-34(44)4-2)36(46)50-40-15-28-8-29(16-40)10-30(9-28)17-40/h3-4,25-34H,1-2,5-24H2.
What are the key properties of 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 712.92 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 126482536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).