naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate

C21H22O2 — CID 58104793

IUPACnaphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C12CCCC1C1CCC2C1
InChIInChI=1S/C21H22O2/c22-20(21-12-4-8-18(21)15-10-11-16(21)13-15)23-19-9-3-6-14-5-1-2-7-17(14)19/h1-3,5-7,9,15-16,18H,4,8,10-13H2
InChIKeyFHJUBZYTDUWONA-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.96
Rot. Bonds2

About naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate

naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate (PubChem CID 58104793) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate
PubChem CID58104793
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Namenaphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C12CCCC1C1CCC2C1
InChIInChI=1S/C21H22O2/c22-20(21-12-4-8-18(21)15-10-11-16(21)13-15)23-19-9-3-6-14-5-1-2-7-17(14)19/h1-3,5-7,9,15-16,18H,4,8,10-13H2
InChIKeyFHJUBZYTDUWONA-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate?
The IUPAC name of naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate (CID 58104793) is naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate.
What is the SMILES notation for naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate?
The canonical SMILES for naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate is O=C(Oc1cccc2ccccc12)C12CCCC1C1CCC2C1.
What is the InChIKey of naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate?
The InChIKey is FHJUBZYTDUWONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c22-20(21-12-4-8-18(21)15-10-11-16(21)13-15)23-19-9-3-6-14-5-1-2-7-17(14)19/h1-3,5-7,9,15-16,18H,4,8,10-13H2.
What are the key properties of naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate?
naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl tricyclo[5.2.1.02,6]decane-2-carboxylate is sourced from PubChem (CID 58104793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).