benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate

C17H15NO5 — CID 54146579

IUPACbenzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
SMILESO=C(OCc1ccccc1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H15NO5/c19-15-13-11-6-7-12(8-11)14(13)16(20)18(15)23-17(21)22-9-10-4-2-1-3-5-10/h1-7,11-12,19-20H,8-9H2
InChIKeyOEURQXIPALMQQR-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.81
Rot. Bonds3

About benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate

benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate (PubChem CID 54146579) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate.

Molecular Properties

Compound Namebenzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
PubChem CID54146579
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namebenzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate
SMILESO=C(OCc1ccccc1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H15NO5/c19-15-13-11-6-7-12(8-11)14(13)16(20)18(15)23-17(21)22-9-10-4-2-1-3-5-10/h1-7,11-12,19-20H,8-9H2
InChIKeyOEURQXIPALMQQR-UHFFFAOYSA-N
XLogP2.81
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
The IUPAC name of benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate (CID 54146579) is benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate.
What is the SMILES notation for benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
The canonical SMILES for benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate is O=C(OCc1ccccc1)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
The InChIKey is OEURQXIPALMQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-15-13-11-6-7-12(8-11)14(13)16(20)18(15)23-17(21)22-9-10-4-2-1-3-5-10/h1-7,11-12,19-20H,8-9H2.
What are the key properties of benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate?
benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate has a molecular weight of 313.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) carbonate is sourced from PubChem (CID 54146579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).