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

C15H18O4 — CID 154716793

IUPAC[(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](OC(C)=O)c2ccccc21
InChIInChI=1S/C15H18O4/c1-10(16)18-14-8-5-9-15(19-11(2)17)13-7-4-3-6-12(13)14/h3-4,6-7,14-15H,5,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyCMFZCQAOKNILAO-HUUCEWRRSA-N
MW262.31 g/mol
LogP3.08
Rot. Bonds2

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

[(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate (PubChem CID 154716793) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate
PubChem CID154716793
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](OC(C)=O)c2ccccc21
InChIInChI=1S/C15H18O4/c1-10(16)18-14-8-5-9-15(19-11(2)17)13-7-4-3-6-12(13)14/h3-4,6-7,14-15H,5,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyCMFZCQAOKNILAO-HUUCEWRRSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate?
The IUPAC name of [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate (CID 154716793) is [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate.
What is the SMILES notation for [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate?
The canonical SMILES for [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate is CC(=O)O[C@@H]1CCC[C@@H](OC(C)=O)c2ccccc21.
What is the InChIKey of [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate?
The InChIKey is CMFZCQAOKNILAO-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(16)18-14-8-5-9-15(19-11(2)17)13-7-4-3-6-12(13)14/h3-4,6-7,14-15H,5,8-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate?
[(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate has a molecular weight of 262.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9R)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl] acetate is sourced from PubChem (CID 154716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).