[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate

C18H18O2 — CID 100999748

IUPAC[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
SMILESO=C(O[C@H]1CCCCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H18O2/c19-18(15-10-2-1-3-11-15)20-17-13-7-5-9-14-8-4-6-12-16(14)17/h1-4,6,8,10-12,17H,5,7,9,13H2/t17-/m0/s1
InChIKeyUHIIPZAWEFFEHV-KRWDZBQOSA-N
MW266.34 g/mol
LogP4.31
Rot. Bonds2

About [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate

[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate (PubChem CID 100999748) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate.

Molecular Properties

Compound Name[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
PubChem CID100999748
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
SMILESO=C(O[C@H]1CCCCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H18O2/c19-18(15-10-2-1-3-11-15)20-17-13-7-5-9-14-8-4-6-12-16(14)17/h1-4,6,8,10-12,17H,5,7,9,13H2/t17-/m0/s1
InChIKeyUHIIPZAWEFFEHV-KRWDZBQOSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Diisobutyl phthalate
CID 6782
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Butyl Benzoate
CID 8698

Frequently Asked Questions

What is the IUPAC name of [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate?
The IUPAC name of [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate (CID 100999748) is [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate.
What is the SMILES notation for [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate?
The canonical SMILES for [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate is O=C(O[C@H]1CCCCc2ccccc21)c1ccccc1.
What is the InChIKey of [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate?
The InChIKey is UHIIPZAWEFFEHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18O2/c19-18(15-10-2-1-3-11-15)20-17-13-7-5-9-14-8-4-6-12-16(14)17/h1-4,6,8,10-12,17H,5,7,9,13H2/t17-/m0/s1.
What are the key properties of [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate?
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate has a molecular weight of 266.34 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate is sourced from PubChem (CID 100999748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).