[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol

C24H30O5 — CID 159059160

IUPAC[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O3.C11H14O2/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12;12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h2-5,8-13,15H,6H2,1H3;1-4,6-13H,5H2/t8-,9+,10+,11-,12+,13-;6-,7+,8+,9-,10+,11-/m1./s1
InChIKeyJYFXIWIEYYHVMV-VHOIEAJESA-N
MW398.50 g/mol
LogP2.00
Rot. Bonds1

About [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol

[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol (PubChem CID 159059160) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol.

Molecular Properties

Compound Name[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
PubChem CID159059160
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O3.C11H14O2/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12;12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h2-5,8-13,15H,6H2,1H3;1-4,6-13H,5H2/t8-,9+,10+,11-,12+,13-;6-,7+,8+,9-,10+,11-/m1./s1
InChIKeyJYFXIWIEYYHVMV-VHOIEAJESA-N
XLogP2.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The IUPAC name of [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol (CID 159059160) is [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol.
What is the SMILES notation for [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The canonical SMILES for [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol is CC(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The InChIKey is JYFXIWIEYYHVMV-VHOIEAJESA-N. The full InChI is InChI=1S/C13H16O3.C11H14O2/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12;12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h2-5,8-13,15H,6H2,1H3;1-4,6-13H,5H2/t8-,9+,10+,11-,12+,13-;6-,7+,8+,9-,10+,11-/m1./s1.
What are the key properties of [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol has a molecular weight of 398.50 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;(1R,2S,3R,6S,7R,8S)-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol is sourced from PubChem (CID 159059160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).