(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate

C28H20O5 — CID 174180085

IUPAC(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
SMILESO=C(OC1C2OC(c3cc4ccccc4cc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20O5/c29-27(17-9-3-1-4-10-17)32-25-23-21-15-19-13-7-8-14-20(19)16-22(21)24(31-23)26(25)33-28(30)18-11-5-2-6-12-18/h1-16,23-26H
InChIKeyYGHLJKSMAAJNAS-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.42
Rot. Bonds4

About (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate

(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate (PubChem CID 174180085) has the molecular formula C28H20O5 and a molecular weight of 436.46 g/mol. Its IUPAC name is (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate.

Molecular Properties

Compound Name(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
PubChem CID174180085
Molecular FormulaC28H20O5
Molecular Weight436.46 g/mol
Exact Mass436.13
IUPAC Name(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
SMILESO=C(OC1C2OC(c3cc4ccccc4cc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20O5/c29-27(17-9-3-1-4-10-17)32-25-23-21-15-19-13-7-8-14-20(19)16-22(21)24(31-23)26(25)33-28(30)18-11-5-2-6-12-18/h1-16,23-26H
InChIKeyYGHLJKSMAAJNAS-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
The IUPAC name of (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate (CID 174180085) is (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate.
What is the SMILES notation for (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
The canonical SMILES for (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate is O=C(OC1C2OC(c3cc4ccccc4cc32)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
The InChIKey is YGHLJKSMAAJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O5/c29-27(17-9-3-1-4-10-17)32-25-23-21-15-19-13-7-8-14-20(19)16-22(21)24(31-23)26(25)33-28(30)18-11-5-2-6-12-18/h1-16,23-26H.
What are the key properties of (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate?
(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate has a molecular weight of 436.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate is sourced from PubChem (CID 174180085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).