[(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate

C13H16O3 — CID 135214441

IUPAC[(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1C1C=C[C@@H]2C1
InChIInChI=1S/C13H16O3/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12/h2-5,8-13,15H,6H2,1H3/t8-,9?,10+,11-,12+,13-/m1/s1
InChIKeyIPTOLTLJVVFSNC-YHGSLDNQSA-N
MW220.27 g/mol
LogP1.29
Rot. Bonds1

About [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate

[(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (PubChem CID 135214441) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.

Molecular Properties

Compound Name[(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
PubChem CID135214441
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1C1C=C[C@@H]2C1
InChIInChI=1S/C13H16O3/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12/h2-5,8-13,15H,6H2,1H3/t8-,9?,10+,11-,12+,13-/m1/s1
InChIKeyIPTOLTLJVVFSNC-YHGSLDNQSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The IUPAC name of [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (CID 135214441) is [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.
What is the SMILES notation for [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The canonical SMILES for [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is CC(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1C1C=C[C@@H]2C1.
What is the InChIKey of [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The InChIKey is IPTOLTLJVVFSNC-YHGSLDNQSA-N. The full InChI is InChI=1S/C13H16O3/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12/h2-5,8-13,15H,6H2,1H3/t8-,9?,10+,11-,12+,13-/m1/s1.
What are the key properties of [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
[(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate has a molecular weight of 220.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is sourced from PubChem (CID 135214441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).