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

C15H18O4 — CID 24834891

IUPAC[(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
SMILESCC(=O)O[C@H]1CCCc2ccccc2[C@@H]1OC(C)=O
InChIInChI=1S/C15H18O4/c1-10(16)18-14-9-5-7-12-6-3-4-8-13(12)15(14)19-11(2)17/h3-4,6,8,14-15H,5,7,9H2,1-2H3/t14-,15-/m0/s1
InChIKeyJMAARSRYDJPILR-GJZGRUSLSA-N
MW262.31 g/mol
LogP2.56
Rot. Bonds2

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

[(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate (PubChem CID 24834891) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
PubChem CID24834891
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
SMILESCC(=O)O[C@H]1CCCc2ccccc2[C@@H]1OC(C)=O
InChIInChI=1S/C15H18O4/c1-10(16)18-14-9-5-7-12-6-3-4-8-13(12)15(14)19-11(2)17/h3-4,6,8,14-15H,5,7,9H2,1-2H3/t14-,15-/m0/s1
InChIKeyJMAARSRYDJPILR-GJZGRUSLSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
The IUPAC name of [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate (CID 24834891) is [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate.
What is the SMILES notation for [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
The canonical SMILES for [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate is CC(=O)O[C@H]1CCCc2ccccc2[C@@H]1OC(C)=O.
What is the InChIKey of [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
The InChIKey is JMAARSRYDJPILR-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(16)18-14-9-5-7-12-6-3-4-8-13(12)15(14)19-11(2)17/h3-4,6,8,14-15H,5,7,9H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate?
[(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate has a molecular weight of 262.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate is sourced from PubChem (CID 24834891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).