3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene

C17H16O — CID 23356045

IUPAC3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene
SMILESC1=c2cc3ccccc3cc2=CC2COCCC12
InChIInChI=1S/C17H16O/c1-2-4-13-8-16-10-17-11-18-6-5-14(17)9-15(16)7-12(13)3-1/h1-4,7-10,14,17H,5-6,11H2
InChIKeyZAGQXEODWJTNQC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.07
Rot. Bonds

About 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene

3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene (PubChem CID 23356045) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene.

Molecular Properties

Compound Name3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene
PubChem CID23356045
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene
SMILESC1=c2cc3ccccc3cc2=CC2COCCC12
InChIInChI=1S/C17H16O/c1-2-4-13-8-16-10-17-11-18-6-5-14(17)9-15(16)7-12(13)3-1/h1-4,7-10,14,17H,5-6,11H2
InChIKeyZAGQXEODWJTNQC-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene?
The IUPAC name of 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene (CID 23356045) is 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene.
What is the SMILES notation for 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene?
The canonical SMILES for 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene is C1=c2cc3ccccc3cc2=CC2COCCC12.
What is the InChIKey of 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene?
The InChIKey is ZAGQXEODWJTNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-2-4-13-8-16-10-17-11-18-6-5-14(17)9-15(16)7-12(13)3-1/h1-4,7-10,14,17H,5-6,11H2.
What are the key properties of 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene?
3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene has a molecular weight of 236.31 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene is sourced from PubChem (CID 23356045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).