[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate

C14H16O3 — CID 146215650

IUPAC[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate
SMILESCCC(=O)Oc1ccc(O)c2c1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C14H16O3/c1-2-12(16)17-11-6-5-10(15)13-8-3-4-9(7-8)14(11)13/h5-6,8-9,15H,2-4,7H2,1H3/t8-,9+/m1/s1
InChIKeyVFRVGTZDMNKFLW-BDAKNGLRSA-N
MW232.28 g/mol
LogP3.07
Rot. Bonds2

About [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate

[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate (PubChem CID 146215650) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate.

Molecular Properties

Compound Name[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate
PubChem CID146215650
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate
SMILESCCC(=O)Oc1ccc(O)c2c1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C14H16O3/c1-2-12(16)17-11-6-5-10(15)13-8-3-4-9(7-8)14(11)13/h5-6,8-9,15H,2-4,7H2,1H3/t8-,9+/m1/s1
InChIKeyVFRVGTZDMNKFLW-BDAKNGLRSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate?
The IUPAC name of [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate (CID 146215650) is [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate.
What is the SMILES notation for [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate?
The canonical SMILES for [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate is CCC(=O)Oc1ccc(O)c2c1[C@H]1CC[C@@H]2C1.
What is the InChIKey of [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate?
The InChIKey is VFRVGTZDMNKFLW-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-12(16)17-11-6-5-10(15)13-8-3-4-9(7-8)14(11)13/h5-6,8-9,15H,2-4,7H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate?
[(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate has a molecular weight of 232.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] propanoate is sourced from PubChem (CID 146215650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).