methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate

C22H32O4 — CID 22974436

IUPACmethyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(OC(=O)C4CC5CC4C(C)C5C)(C3)C1)C2
InChIInChI=1S/C22H32O4/c1-12-13(2)17-5-16(12)6-18(17)19(23)26-22-9-14-4-15(10-22)8-21(7-14,11-22)20(24)25-3/h12-18H,4-11H2,1-3H3
InChIKeyZCRWEUCBSKHMDE-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.97
Rot. Bonds3

About methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate

methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate (PubChem CID 22974436) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate
PubChem CID22974436
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namemethyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(OC(=O)C4CC5CC4C(C)C5C)(C3)C1)C2
InChIInChI=1S/C22H32O4/c1-12-13(2)17-5-16(12)6-18(17)19(23)26-22-9-14-4-15(10-22)8-21(7-14,11-22)20(24)25-3/h12-18H,4-11H2,1-3H3
InChIKeyZCRWEUCBSKHMDE-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate?
The IUPAC name of methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate (CID 22974436) is methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate.
What is the SMILES notation for methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate?
The canonical SMILES for methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate is COC(=O)C12CC3CC(CC(OC(=O)C4CC5CC4C(C)C5C)(C3)C1)C2.
What is the InChIKey of methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate?
The InChIKey is ZCRWEUCBSKHMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-12-13(2)17-5-16(12)6-18(17)19(23)26-22-9-14-4-15(10-22)8-21(7-14,11-22)20(24)25-3/h12-18H,4-11H2,1-3H3.
What are the key properties of methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate?
methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate has a molecular weight of 360.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate is sourced from PubChem (CID 22974436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).