(2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C22H33O4- — CID 20661419

IUPAC(2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILES[CH2-]C1(OC(=O)C2C3CC(C(C)C3C)C2COO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H33O4/c1-11-12(2)18-9-17(11)19(10-25-24)20(18)21(23)26-22(3)15-5-13-4-14(7-15)8-16(22)6-13/h11-20,24H,3-10H2,1-2H3/q-1
InChIKeyNDAZQKPVKYZJJV-UHFFFAOYSA-N
MW361.50 g/mol
LogP4.20
Rot. Bonds4

About (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20661419) has the molecular formula C22H33O4- and a molecular weight of 361.50 g/mol. Its IUPAC name is (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20661419
Molecular FormulaC22H33O4-
Molecular Weight361.50 g/mol
Exact Mass361.24
IUPAC Name(2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILES[CH2-]C1(OC(=O)C2C3CC(C(C)C3C)C2COO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H33O4/c1-11-12(2)18-9-17(11)19(10-25-24)20(18)21(23)26-22(3)15-5-13-4-14(7-15)8-16(22)6-13/h11-20,24H,3-10H2,1-2H3/q-1
InChIKeyNDAZQKPVKYZJJV-UHFFFAOYSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20661419) is (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is [CH2-]C1(OC(=O)C2C3CC(C(C)C3C)C2COO)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NDAZQKPVKYZJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33O4/c1-11-12(2)18-9-17(11)19(10-25-24)20(18)21(23)26-22(3)15-5-13-4-14(7-15)8-16(22)6-13/h11-20,24H,3-10H2,1-2H3/q-1.
What are the key properties of (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 361.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20661419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).