1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C23H32O2 — CID 59060397

IUPAC1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C23H32O2/c24-22(25-23-9-12-3-13(10-23)5-14(4-12)11-23)19-8-17-7-18(19)21-16-2-1-15(6-16)20(17)21/h12-21H,1-11H2
InChIKeyZNKNAFFUNXTXRF-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.82
Rot. Bonds2

About 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59060397) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID59060397
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C23H32O2/c24-22(25-23-9-12-3-13(10-23)5-14(4-12)11-23)19-8-17-7-18(19)21-16-2-1-15(6-16)20(17)21/h12-21H,1-11H2
InChIKeyZNKNAFFUNXTXRF-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59060397) is 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is ZNKNAFFUNXTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c24-22(25-23-9-12-3-13(10-23)5-14(4-12)11-23)19-8-17-7-18(19)21-16-2-1-15(6-16)20(17)21/h12-21H,1-11H2.
What are the key properties of 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59060397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).