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

C16H22O3 — CID 10730195

IUPAC[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H22O3/c1-16(2,3)15(18)19-12-7-6-11(17)13-9-4-5-10(8-9)14(12)13/h4-7,9-14,17H,8H2,1-3H3/t9-,10+,11+,12-,13+,14-/m1/s1
InChIKeyLLYGSSQSUJPRLF-GUDWOMEESA-N
MW262.35 g/mol
LogP2.31
Rot. Bonds1

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

[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate (PubChem CID 10730195) has the molecular formula C16H22O3 and a molecular weight of 262.35 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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate
PubChem CID10730195
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1C=C[C@H](O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H22O3/c1-16(2,3)15(18)19-12-7-6-11(17)13-9-4-5-10(8-9)14(12)13/h4-7,9-14,17H,8H2,1-3H3/t9-,10+,11+,12-,13+,14-/m1/s1
InChIKeyLLYGSSQSUJPRLF-GUDWOMEESA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.31
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 [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate (CID 10730195) is [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate.
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] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)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] 2,2-dimethylpropanoate?
The InChIKey is LLYGSSQSUJPRLF-GUDWOMEESA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,3)15(18)19-12-7-6-11(17)13-9-4-5-10(8-9)14(12)13/h4-7,9-14,17H,8H2,1-3H3/t9-,10+,11+,12-,13+,14-/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] 2,2-dimethylpropanoate?
[(1R,2S,3R,6S,7R,8S)-6-hydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] 2,2-dimethylpropanoate has a molecular weight of 262.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 10730195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).