[13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate

C38H30O5 — CID 166987304

IUPAC[13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate
SMILESO=C(OC1C2CC(C1OC(=O)c1ccccc1)C1c3cccc(-c4ccc(-c5ccccc5)o4)c3CC21)c1ccccc1
InChIInChI=1S/C38H30O5/c39-37(24-13-6-2-7-14-24)42-35-30-22-31(36(35)43-38(40)25-15-8-3-9-16-25)34-27-18-10-17-26(28(27)21-29(30)34)33-20-19-32(41-33)23-11-4-1-5-12-23/h1-20,29-31,34-36H,21-22H2
InChIKeyCHKAWZFTYAUNDZ-UHFFFAOYSA-N
MW566.65 g/mol
LogP7.97
Rot. Bonds6

About [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate

[13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate (PubChem CID 166987304) has the molecular formula C38H30O5 and a molecular weight of 566.65 g/mol. Its IUPAC name is [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate.

Molecular Properties

Compound Name[13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate
PubChem CID166987304
Molecular FormulaC38H30O5
Molecular Weight566.65 g/mol
Exact Mass566.21
IUPAC Name[13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate
SMILESO=C(OC1C2CC(C1OC(=O)c1ccccc1)C1c3cccc(-c4ccc(-c5ccccc5)o4)c3CC21)c1ccccc1
InChIInChI=1S/C38H30O5/c39-37(24-13-6-2-7-14-24)42-35-30-22-31(36(35)43-38(40)25-15-8-3-9-16-25)34-27-18-10-17-26(28(27)21-29(30)34)33-20-19-32(41-33)23-11-4-1-5-12-23/h1-20,29-31,34-36H,21-22H2
InChIKeyCHKAWZFTYAUNDZ-UHFFFAOYSA-N
XLogP7.97
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate?
The IUPAC name of [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate (CID 166987304) is [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate.
What is the SMILES notation for [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate?
The canonical SMILES for [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate is O=C(OC1C2CC(C1OC(=O)c1ccccc1)C1c3cccc(-c4ccc(-c5ccccc5)o4)c3CC21)c1ccccc1.
What is the InChIKey of [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate?
The InChIKey is CHKAWZFTYAUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O5/c39-37(24-13-6-2-7-14-24)42-35-30-22-31(36(35)43-38(40)25-15-8-3-9-16-25)34-27-18-10-17-26(28(27)21-29(30)34)33-20-19-32(41-33)23-11-4-1-5-12-23/h1-20,29-31,34-36H,21-22H2.
What are the key properties of [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate?
[13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate has a molecular weight of 566.65 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-benzoyloxy-7-(5-phenylfuran-2-yl)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] benzoate is sourced from PubChem (CID 166987304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).