3,4,8,8a-tetrahydro-1H-isochromen-8-ylium

C9H11O+ — CID 146169253

IUPAC3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
SMILESC1=C[CH+]C2COCCC2=C1
InChIInChI=1S/C9H11O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,9H,5-7H2/q+1
InChIKeyMBJRBZNANLVXOI-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.72
Rot. Bonds

About 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium

3,4,8,8a-tetrahydro-1H-isochromen-8-ylium (PubChem CID 146169253) has the molecular formula C9H11O+ and a molecular weight of 135.19 g/mol. Its IUPAC name is 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium.

Molecular Properties

Compound Name3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
PubChem CID146169253
Molecular FormulaC9H11O+
Molecular Weight135.19 g/mol
Exact Mass135.08
IUPAC Name3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
SMILESC1=C[CH+]C2COCCC2=C1
InChIInChI=1S/C9H11O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,9H,5-7H2/q+1
InChIKeyMBJRBZNANLVXOI-UHFFFAOYSA-N
XLogP1.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15824515
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CID 18678319
3,4,4a,5,8,8a-hexahydro-2H-chromene
CID 19104624
Tetrahydro-8-methyl-2h-chromene
CID 129886208
6-Fluoro-4-methylidene-2,3,4a,8a-tetrahydrochromene
CID 70305231
(4E)-3-methyl-4-(phenylmethylidene)oxane;yttrium
CID 134861705
(4aR)-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134863218
(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134863327
(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium
CID 137302550
3-Oxabicyclo[3.3.1]non-6-ene
CID 15744627
Ditetrahydrobenzyl ether
CID 18620282
3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene
CID 23356045

Frequently Asked Questions

What is the IUPAC name of 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium?
The IUPAC name of 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium (CID 146169253) is 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium.
What is the SMILES notation for 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium?
The canonical SMILES for 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium is C1=C[CH+]C2COCCC2=C1.
What is the InChIKey of 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium?
The InChIKey is MBJRBZNANLVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,9H,5-7H2/q+1.
What are the key properties of 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium?
3,4,8,8a-tetrahydro-1H-isochromen-8-ylium has a molecular weight of 135.19 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,8a-tetrahydro-1H-isochromen-8-ylium is sourced from PubChem (CID 146169253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).