[(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate

C14H18O3 — CID 129289038

IUPAC[(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-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]1[C@H]1C=C[C@@H]2C1C
InChIInChI=1S/C14H18O3/c1-7-9-3-4-10(7)14-12(17-8(2)15)6-5-11(16)13(9)14/h3-7,9-14,16H,1-2H3/t7?,9-,10+,11+,12-,13+,14-/m1/s1
InChIKeyPPQRYLCDMJJECV-QFMQHRKOSA-N
MW234.29 g/mol
LogP1.53
Rot. Bonds1

About [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate

[(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (PubChem CID 129289038) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
PubChem CID129289038
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-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]1[C@H]1C=C[C@@H]2C1C
InChIInChI=1S/C14H18O3/c1-7-9-3-4-10(7)14-12(17-8(2)15)6-5-11(16)13(9)14/h3-7,9-14,16H,1-2H3/t7?,9-,10+,11+,12-,13+,14-/m1/s1
InChIKeyPPQRYLCDMJJECV-QFMQHRKOSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.53
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 [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The IUPAC name of [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (CID 129289038) is [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.
What is the SMILES notation for [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The canonical SMILES for [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-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]1[C@H]1C=C[C@@H]2C1C.
What is the InChIKey of [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The InChIKey is PPQRYLCDMJJECV-QFMQHRKOSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-9-3-4-10(7)14-12(17-8(2)15)6-5-11(16)13(9)14/h3-7,9-14,16H,1-2H3/t7?,9-,10+,11+,12-,13+,14-/m1/s1.
What are the key properties of [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
[(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate has a molecular weight of 234.29 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,6S,7R,8R)-6-hydroxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is sourced from PubChem (CID 129289038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).