bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate

C42H64O6 — CID 69155533

IUPACbis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate
SMILESCC(C)(C)OCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(COC(C)(C)C)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H64O6/c1-37(2,3)45-23-41(31-10-25-7-26(12-31)13-32(41)11-25)47-35(43)39-18-29-9-30(19-39)21-40(20-29,22-39)36(44)48-42(24-46-38(4,5)6)33-14-27-8-28(16-33)17-34(42)15-27/h25-34H,7-24H2,1-6H3
InChIKeyHTNZVARMZLRIHP-UHFFFAOYSA-N
MW664.97 g/mol
LogP8.68
Rot. Bonds8

About bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate

bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate (PubChem CID 69155533) has the molecular formula C42H64O6 and a molecular weight of 664.97 g/mol. Its IUPAC name is bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate
PubChem CID69155533
Molecular FormulaC42H64O6
Molecular Weight664.97 g/mol
Exact Mass664.47
IUPAC Namebis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate
SMILESCC(C)(C)OCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(COC(C)(C)C)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H64O6/c1-37(2,3)45-23-41(31-10-25-7-26(12-31)13-32(41)11-25)47-35(43)39-18-29-9-30(19-39)21-40(20-29,22-39)36(44)48-42(24-46-38(4,5)6)33-14-27-8-28(16-33)17-34(42)15-27/h25-34H,7-24H2,1-6H3
InChIKeyHTNZVARMZLRIHP-UHFFFAOYSA-N
XLogP8.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate?
The IUPAC name of bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate (CID 69155533) is bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate?
The canonical SMILES for bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate is CC(C)(C)OCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(COC(C)(C)C)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate?
The InChIKey is HTNZVARMZLRIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O6/c1-37(2,3)45-23-41(31-10-25-7-26(12-31)13-32(41)11-25)47-35(43)39-18-29-9-30(19-39)21-40(20-29,22-39)36(44)48-42(24-46-38(4,5)6)33-14-27-8-28(16-33)17-34(42)15-27/h25-34H,7-24H2,1-6H3.
What are the key properties of bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate?
bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate has a molecular weight of 664.97 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate is sourced from PubChem (CID 69155533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).