(13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate

C18H20O4 — CID 166987430

IUPAC(13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate
SMILESCC(=O)OC1C2CC(C1OC(C)=O)C1c3ccccc3CC21
InChIInChI=1S/C18H20O4/c1-9(19)21-17-14-8-15(18(17)22-10(2)20)16-12-6-4-3-5-11(12)7-13(14)16/h3-6,13-18H,7-8H2,1-2H3
InChIKeyITCZJFLUPMVYRN-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.46
Rot. Bonds2

About (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate

(13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate (PubChem CID 166987430) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate.

Molecular Properties

Compound Name(13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate
PubChem CID166987430
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate
SMILESCC(=O)OC1C2CC(C1OC(C)=O)C1c3ccccc3CC21
InChIInChI=1S/C18H20O4/c1-9(19)21-17-14-8-15(18(17)22-10(2)20)16-12-6-4-3-5-11(12)7-13(14)16/h3-6,13-18H,7-8H2,1-2H3
InChIKeyITCZJFLUPMVYRN-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate?
The IUPAC name of (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate (CID 166987430) is (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate.
What is the SMILES notation for (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate?
The canonical SMILES for (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate is CC(=O)OC1C2CC(C1OC(C)=O)C1c3ccccc3CC21.
What is the InChIKey of (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate?
The InChIKey is ITCZJFLUPMVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-9(19)21-17-14-8-15(18(17)22-10(2)20)16-12-6-4-3-5-11(12)7-13(14)16/h3-6,13-18H,7-8H2,1-2H3.
What are the key properties of (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate?
(13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate has a molecular weight of 300.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-acetyloxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl) acetate is sourced from PubChem (CID 166987430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).