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

C17H18O3 — CID 69248556

IUPAC3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione
SMILESO=C1C(=O)C2C(=CC=C3COCCC32)C2=CCCCC12
InChIInChI=1S/C17H18O3/c18-16-14-4-2-1-3-12(14)13-6-5-10-9-20-8-7-11(10)15(13)17(16)19/h3,5-6,11,14-15H,1-2,4,7-9H2
InChIKeyRJHIDHWHWSYASZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.38
Rot. Bonds

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

3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione (PubChem CID 69248556) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione.

Molecular Properties

Compound Name3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione
PubChem CID69248556
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione
SMILESO=C1C(=O)C2C(=CC=C3COCCC32)C2=CCCCC12
InChIInChI=1S/C17H18O3/c18-16-14-4-2-1-3-12(14)13-6-5-10-9-20-8-7-11(10)15(13)17(16)19/h3,5-6,11,14-15H,1-2,4,7-9H2
InChIKeyRJHIDHWHWSYASZ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione?
The IUPAC name of 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione (CID 69248556) is 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione.
What is the SMILES notation for 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione?
The canonical SMILES for 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione is O=C1C(=O)C2C(=CC=C3COCCC32)C2=CCCCC12.
What is the InChIKey of 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione?
The InChIKey is RJHIDHWHWSYASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-16-14-4-2-1-3-12(14)13-6-5-10-9-20-8-7-11(10)15(13)17(16)19/h3,5-6,11,14-15H,1-2,4,7-9H2.
What are the key properties of 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione?
3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione has a molecular weight of 270.33 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione is sourced from PubChem (CID 69248556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).