[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate

C22H26Cl4O3 — CID 98134760

IUPAC[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate
SMILESO=C(OC(=O)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl
InChIInChI=1S/C22H26Cl4O3/c23-21(24)15-3-11-1-12(4-15)8-19(21,7-11)17(27)29-18(28)20-9-13-2-14(10-20)6-16(5-13)22(20,25)26/h11-16H,1-10H2/t11-,12-,13-,14-,15?,16?,19?,20?/m1/s1
InChIKeyDEZAZONUZUZECG-KHJLJQALSA-N
MW480.26 g/mol
LogP6.06
Rot. Bonds2

About [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate

[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate (PubChem CID 98134760) has the molecular formula C22H26Cl4O3 and a molecular weight of 480.26 g/mol. Its IUPAC name is [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate
PubChem CID98134760
Molecular FormulaC22H26Cl4O3
Molecular Weight480.26 g/mol
Exact Mass478.06
IUPAC Name[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate
SMILESO=C(OC(=O)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl
InChIInChI=1S/C22H26Cl4O3/c23-21(24)15-3-11-1-12(4-15)8-19(21,7-11)17(27)29-18(28)20-9-13-2-14(10-20)6-16(5-13)22(20,25)26/h11-16H,1-10H2/t11-,12-,13-,14-,15?,16?,19?,20?/m1/s1
InChIKeyDEZAZONUZUZECG-KHJLJQALSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.26
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate?
The IUPAC name of [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate (CID 98134760) is [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate.
What is the SMILES notation for [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate?
The canonical SMILES for [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate is O=C(OC(=O)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl)C12C[C@H]3CC(C[C@@H](C3)C1)C2(Cl)Cl.
What is the InChIKey of [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate?
The InChIKey is DEZAZONUZUZECG-KHJLJQALSA-N. The full InChI is InChI=1S/C22H26Cl4O3/c23-21(24)15-3-11-1-12(4-15)8-19(21,7-11)17(27)29-18(28)20-9-13-2-14(10-20)6-16(5-13)22(20,25)26/h11-16H,1-10H2/t11-,12-,13-,14-,15?,16?,19?,20?/m1/s1.
What are the key properties of [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate?
[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate has a molecular weight of 480.26 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate is sourced from PubChem (CID 98134760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).