1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium

C12H17O+ — CID 134990036

IUPAC1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium
SMILESCc1cc2c(c(C)[o+]1)CCCCC2
InChIInChI=1S/C12H17O/c1-9-8-11-6-4-3-5-7-12(11)10(2)13-9/h8H,3-7H2,1-2H3/q+1
InChIKeyUWEPPTFMWKEXOB-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.45
Rot. Bonds

About 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium

1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium (PubChem CID 134990036) has the molecular formula C12H17O+ and a molecular weight of 177.27 g/mol. Its IUPAC name is 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium.

Molecular Properties

Compound Name1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium
PubChem CID134990036
Molecular FormulaC12H17O+
Molecular Weight177.27 g/mol
Exact Mass177.13
IUPAC Name1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium
SMILESCc1cc2c(c(C)[o+]1)CCCCC2
InChIInChI=1S/C12H17O/c1-9-8-11-6-4-3-5-7-12(11)10(2)13-9/h8H,3-7H2,1-2H3/q+1
InChIKeyUWEPPTFMWKEXOB-UHFFFAOYSA-N
XLogP3.45
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium
CID 134911583
ethane;methane;9-methyl-1,2,3,4,5,6,7,8-octahydroanthracene
CID 142513105
3-methyl-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-1-one
CID 163969307
4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 70563119
ethane;4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 145378366
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 91587374
1,2,3,6,7,8,9,10-octahydrocyclohepta[e]inden-4-ol
CID 102314511
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane
CID 91587373
9,10-dimethylbicyclo[6.2.2]dodeca-1(10),8,11-triene
CID 15321172
3-methyl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
CID 146432464
7-chloro-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 55297419
5-methyl-6,7-diphenyl-1,2,3,4-tetrahydronaphthalene
CID 170671649

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium?
The IUPAC name of 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium (CID 134990036) is 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium.
What is the SMILES notation for 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium?
The canonical SMILES for 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium is Cc1cc2c(c(C)[o+]1)CCCCC2.
What is the InChIKey of 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium?
The InChIKey is UWEPPTFMWKEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O/c1-9-8-11-6-4-3-5-7-12(11)10(2)13-9/h8H,3-7H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium?
1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium has a molecular weight of 177.27 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-2-ium is sourced from PubChem (CID 134990036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).