[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate

C15H16O2 — CID 125494508

IUPAC[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@H]1CCCCC=C21
InChIInChI=1S/C15H16O2/c1-10(16)17-11-7-8-14-12-5-3-2-4-6-13(12)15(14)9-11/h5,7-9,13H,2-4,6H2,1H3/t13-/m0/s1
InChIKeyGOZSAVCNIYXFNZ-ZDUSSCGKSA-N
MW228.29 g/mol
LogP3.67
Rot. Bonds1

About [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate

[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate (PubChem CID 125494508) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate.

Molecular Properties

Compound Name[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate
PubChem CID125494508
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@H]1CCCCC=C21
InChIInChI=1S/C15H16O2/c1-10(16)17-11-7-8-14-12-5-3-2-4-6-13(12)15(14)9-11/h5,7-9,13H,2-4,6H2,1H3/t13-/m0/s1
InChIKeyGOZSAVCNIYXFNZ-ZDUSSCGKSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate?
The IUPAC name of [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate (CID 125494508) is [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate.
What is the SMILES notation for [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate?
The canonical SMILES for [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate is CC(=O)Oc1ccc2c(c1)[C@H]1CCCCC=C21.
What is the InChIKey of [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate?
The InChIKey is GOZSAVCNIYXFNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16O2/c1-10(16)17-11-7-8-14-12-5-3-2-4-6-13(12)15(14)9-11/h5,7-9,13H,2-4,6H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate?
[(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-tricyclo[6.5.0.02,7]trideca-2(7),3,5,8-tetraenyl] acetate is sourced from PubChem (CID 125494508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).