4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione

C17H18O3 — CID 69045239

IUPAC4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione
SMILESO=C1CC=C2C3=CC=C4C(=O)OCCC4C3CCC2C1
InChIInChI=1S/C17H18O3/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-20-17(16)19/h4-6,10,14-15H,1-3,7-9H2
InChIKeyKKVHIPLXGOERLJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.73
Rot. Bonds

About 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione

4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione (PubChem CID 69045239) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione.

Molecular Properties

Compound Name4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione
PubChem CID69045239
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione
SMILESO=C1CC=C2C3=CC=C4C(=O)OCCC4C3CCC2C1
InChIInChI=1S/C17H18O3/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-20-17(16)19/h4-6,10,14-15H,1-3,7-9H2
InChIKeyKKVHIPLXGOERLJ-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione?
The IUPAC name of 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione (CID 69045239) is 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione.
What is the SMILES notation for 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione?
The canonical SMILES for 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione is O=C1CC=C2C3=CC=C4C(=O)OCCC4C3CCC2C1.
What is the InChIKey of 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione?
The InChIKey is KKVHIPLXGOERLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-20-17(16)19/h4-6,10,14-15H,1-3,7-9H2.
What are the key properties of 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione?
4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione has a molecular weight of 270.33 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione is sourced from PubChem (CID 69045239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).