(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium

C11H15O+ — CID 137302550

IUPAC(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium
SMILESCC1CC2=C[CH+]C=CC2[C@@H](C)O1
InChIInChI=1S/C11H15O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9,11H,7H2,1-2H3/q+1/t8?,9-,11?/m1/s1
InChIKeyUINQTIOEFITESV-INWMGODYSA-N
MW163.24 g/mol
LogP2.50
Rot. Bonds

About (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium

(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium (PubChem CID 137302550) has the molecular formula C11H15O+ and a molecular weight of 163.24 g/mol. Its IUPAC name is (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium.

Molecular Properties

Compound Name(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium
PubChem CID137302550
Molecular FormulaC11H15O+
Molecular Weight163.24 g/mol
Exact Mass163.11
IUPAC Name(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium
SMILESCC1CC2=C[CH+]C=CC2[C@@H](C)O1
InChIInChI=1S/C11H15O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9,11H,7H2,1-2H3/q+1/t8?,9-,11?/m1/s1
InChIKeyUINQTIOEFITESV-INWMGODYSA-N
XLogP2.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.50
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

2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 3098033
3,4,4a,5,8,8a-hexahydro-2H-chromene
CID 19104624
Tetrahydro-8-methyl-2h-chromene
CID 129886208
6-fluoro-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-chromene
CID 89247374
(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane
CID 10632276
(2S,4S,6R)-2,4,10-trimethyl-1-oxaspiro[5.5]undec-9-ene
CID 10774208
(2R,3S)-3-ethenyl-2-methyloxane
CID 134995886
3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
CID 146169253
3-Oxabicyclo[3.3.1]non-6-ene, 6-methyl-4-isopropyl-
CID 564663
6-Methyl-2-prop-1-enyl-3-prop-1-en-2-yloxane
CID 3842532
6-methyl-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxane
CID 5937713
4-Methoxy-1,5-dimethylcyclohexene
CID 13359360

Frequently Asked Questions

What is the IUPAC name of (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium?
The IUPAC name of (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium (CID 137302550) is (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium.
What is the SMILES notation for (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium?
The canonical SMILES for (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium is CC1CC2=C[CH+]C=CC2[C@@H](C)O1.
What is the InChIKey of (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium?
The InChIKey is UINQTIOEFITESV-INWMGODYSA-N. The full InChI is InChI=1S/C11H15O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9,11H,7H2,1-2H3/q+1/t8?,9-,11?/m1/s1.
What are the key properties of (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium?
(1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium has a molecular weight of 163.24 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,3-dimethyl-3,4,6,8a-tetrahydro-1H-isochromen-6-ylium is sourced from PubChem (CID 137302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).