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

C16H20O4 — CID 118638123

IUPAC[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1C
InChIInChI=1S/C16H20O4/c1-8-11-4-5-12(8)16-14(20-10(3)18)7-6-13(15(11)16)19-9(2)17/h4-8,11-16H,1-3H3/t8?,11-,12+,13+,14-,15+,16-
InChIKeyFKHPZIHOMBHHEQ-JACMKWQVSA-N
MW276.33 g/mol
LogP2.10
Rot. Bonds2

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

[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (PubChem CID 118638123) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
PubChem CID118638123
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1C
InChIInChI=1S/C16H20O4/c1-8-11-4-5-12(8)16-14(20-10(3)18)7-6-13(15(11)16)19-9(2)17/h4-8,11-16H,1-3H3/t8?,11-,12+,13+,14-,15+,16-
InChIKeyFKHPZIHOMBHHEQ-JACMKWQVSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The IUPAC name of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (CID 118638123) is [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.
What is the SMILES notation for [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The canonical SMILES for [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1C.
What is the InChIKey of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The InChIKey is FKHPZIHOMBHHEQ-JACMKWQVSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-11-4-5-12(8)16-14(20-10(3)18)7-6-13(15(11)16)19-9(2)17/h4-8,11-16H,1-3H3/t8?,11-,12+,13+,14-,15+,16-.
What are the key properties of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate has a molecular weight of 276.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is sourced from PubChem (CID 118638123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).