[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate

C23H22O2 — CID 102064517

IUPAC[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H]3CC1[C@@H]2C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C23H22O2/c1-14(24)25-20-13-18-17-12-19(20)23(18)22(16-10-6-3-7-11-16)21(17)15-8-4-2-5-9-15/h2-11,17-20,23H,12-13H2,1H3/t17-,18+,19?,20-,23+/m0/s1
InChIKeyIUPSONXLIKFMSA-RJMAJMSNSA-N
MW330.43 g/mol
LogP4.81
Rot. Bonds3

About [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate

[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate (PubChem CID 102064517) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate.

Molecular Properties

Compound Name[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
PubChem CID102064517
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H]3CC1[C@@H]2C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C23H22O2/c1-14(24)25-20-13-18-17-12-19(20)23(18)22(16-10-6-3-7-11-16)21(17)15-8-4-2-5-9-15/h2-11,17-20,23H,12-13H2,1H3/t17-,18+,19?,20-,23+/m0/s1
InChIKeyIUPSONXLIKFMSA-RJMAJMSNSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(4E)-4-hydroxyimino-2,3-diphenylcyclopent-2-en-1-yl] acetate
CID 10470463
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CID 101154723
[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate?
The IUPAC name of [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate (CID 102064517) is [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate.
What is the SMILES notation for [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate?
The canonical SMILES for [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC1[C@@H]2C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate?
The InChIKey is IUPSONXLIKFMSA-RJMAJMSNSA-N. The full InChI is InChI=1S/C23H22O2/c1-14(24)25-20-13-18-17-12-19(20)23(18)22(16-10-6-3-7-11-16)21(17)15-8-4-2-5-9-15/h2-11,17-20,23H,12-13H2,1H3/t17-,18+,19?,20-,23+/m0/s1.
What are the key properties of [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate?
[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate has a molecular weight of 330.43 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate is sourced from PubChem (CID 102064517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).