(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate

C23H18O3 — CID 156785919

IUPAC(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)-c1ccc3c(c1C2=O)CCCC3
InChIInChI=1S/C23H18O3/c1-13(24)26-20-12-19-21(17-9-5-4-8-16(17)20)18-11-10-14-6-2-3-7-15(14)22(18)23(19)25/h4-5,8-12H,2-3,6-7H2,1H3
InChIKeySREMTVQZQUIQCF-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.86
Rot. Bonds1

About (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate

(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate (PubChem CID 156785919) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate.

Molecular Properties

Compound Name(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate
PubChem CID156785919
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)-c1ccc3c(c1C2=O)CCCC3
InChIInChI=1S/C23H18O3/c1-13(24)26-20-12-19-21(17-9-5-4-8-16(17)20)18-11-10-14-6-2-3-7-15(14)22(18)23(19)25/h4-5,8-12H,2-3,6-7H2,1H3
InChIKeySREMTVQZQUIQCF-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate?
The IUPAC name of (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate (CID 156785919) is (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate.
What is the SMILES notation for (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate?
The canonical SMILES for (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate is CC(=O)Oc1cc2c(c3ccccc13)-c1ccc3c(c1C2=O)CCCC3.
What is the InChIKey of (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate?
The InChIKey is SREMTVQZQUIQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c1-13(24)26-20-12-19-21(17-9-5-4-8-16(17)20)18-11-10-14-6-2-3-7-15(14)22(18)23(19)25/h4-5,8-12H,2-3,6-7H2,1H3.
What are the key properties of (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate?
(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate has a molecular weight of 342.39 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate is sourced from PubChem (CID 156785919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).