[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate

C23H16O4 — CID 91586743

IUPAC[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(O)c3ccccc3c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16O4/c1-14(24)27-16-12-10-15(11-13-16)21-22(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)23(21)26/h2-13,25H,1H3
InChIKeyXFIDMKYSDRXCRN-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.65
Rot. Bonds2

About [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate

[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate (PubChem CID 91586743) has the molecular formula C23H16O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate
PubChem CID91586743
Molecular FormulaC23H16O4
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(O)c3ccccc3c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16O4/c1-14(24)27-16-12-10-15(11-13-16)21-22(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)23(21)26/h2-13,25H,1H3
InChIKeyXFIDMKYSDRXCRN-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

10-hydroxy-9-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 15254856
triphenylen-2-yl acetate;hydrochloride
CID 142787711
phenyl acetate;hydroiodide
CID 172788123
sodium;hydride;phenyl acetate
CID 159991718
(4-methylphenyl) acetate;zinc
CID 159589232
lithium;hydride;phenyl acetate
CID 173276859
(5,7,12-trihydroxy-6,11-dioxotetracen-2-yl) acetate
CID 21325759
acetic acid;phenanthrene-9,10-diol
CID 71435568
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
phenoxybenzene;phenyl acetate
CID 159251324
diphenyl carbonate;phenyl acetate
CID 90936233
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145

Frequently Asked Questions

What is the IUPAC name of [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate?
The IUPAC name of [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate (CID 91586743) is [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate.
What is the SMILES notation for [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate?
The canonical SMILES for [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate is CC(=O)Oc1ccc(-c2c(O)c3ccccc3c3ccccc3c2=O)cc1.
What is the InChIKey of [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate?
The InChIKey is XFIDMKYSDRXCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4/c1-14(24)27-16-12-10-15(11-13-16)21-22(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)23(21)26/h2-13,25H,1H3.
What are the key properties of [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate?
[4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate has a molecular weight of 356.38 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-hydroxy-10-oxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl] acetate is sourced from PubChem (CID 91586743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).