1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate

C20H28O2 — CID 59126247

IUPAC1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
SMILESCC1C2CC3C1C3(C(=O)OC13CC4CC(CC(C4)C1)C3)C2C
InChIInChI=1S/C20H28O2/c1-10-15-6-16-17(10)20(16,11(15)2)18(21)22-19-7-12-3-13(8-19)5-14(4-12)9-19/h10-17H,3-9H2,1-2H3
InChIKeySUCLXAWYMYBVIW-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.04
Rot. Bonds2

About 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate

1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate (PubChem CID 59126247) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate.

Molecular Properties

Compound Name1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
PubChem CID59126247
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
SMILESCC1C2CC3C1C3(C(=O)OC13CC4CC(CC(C4)C1)C3)C2C
InChIInChI=1S/C20H28O2/c1-10-15-6-16-17(10)20(16,11(15)2)18(21)22-19-7-12-3-13(8-19)5-14(4-12)9-19/h10-17H,3-9H2,1-2H3
InChIKeySUCLXAWYMYBVIW-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The IUPAC name of 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate (CID 59126247) is 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate.
What is the SMILES notation for 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The canonical SMILES for 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate is CC1C2CC3C1C3(C(=O)OC13CC4CC(CC(C4)C1)C3)C2C.
What is the InChIKey of 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The InChIKey is SUCLXAWYMYBVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-10-15-6-16-17(10)20(16,11(15)2)18(21)22-19-7-12-3-13(8-19)5-14(4-12)9-19/h10-17H,3-9H2,1-2H3.
What are the key properties of 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate is sourced from PubChem (CID 59126247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).