9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium

C19H25O4+ — CID 90760546

IUPAC9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium
SMILESCOC1=CC=CC2CC3CC=[C+]C(OC)C3=C(C(OC)OC)C12
InChIInChI=1S/C19H25O4/c1-20-14-9-5-7-12-11-13-8-6-10-15(21-2)17(13)18(16(12)14)19(22-3)23-4/h5-7,9,12-13,15-16,19H,8,11H2,1-4H3/q+1
InChIKeyBAFIEFOXBMEVKC-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.03
Rot. Bonds5

About 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium

9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium (PubChem CID 90760546) has the molecular formula C19H25O4+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium.

Molecular Properties

Compound Name9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium
PubChem CID90760546
Molecular FormulaC19H25O4+
Molecular Weight317.41 g/mol
Exact Mass317.17
IUPAC Name9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium
SMILESCOC1=CC=CC2CC3CC=[C+]C(OC)C3=C(C(OC)OC)C12
InChIInChI=1S/C19H25O4/c1-20-14-9-5-7-12-11-13-8-6-10-15(21-2)17(13)18(16(12)14)19(22-3)23-4/h5-7,9,12-13,15-16,19H,8,11H2,1-4H3/q+1
InChIKeyBAFIEFOXBMEVKC-UHFFFAOYSA-N
XLogP3.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium with MolForge

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Related Compounds

5-(4,4-Dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene
CID 57003054
[4-(Hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
CID 70172027
[6-Cyclohexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
CID 70293390
[6-Hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
CID 70293483
2-[2-(2,6-Dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-methylidene-2,3-dihydropyran
CID 89910669
3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene
CID 123273638
2-[1-(4-Butan-2-ylcyclohexyl)oxyethoxymethyl]cyclohexa-1,3-diene
CID 140483950
1-(1-cyclohex-3-en-1-yloxyethoxy)-4-[(Z)-hex-4-en-3-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene
CID 163928744
1-(Dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-en-1-yl)cyclohex-1-ene
CID 71385609

Frequently Asked Questions

What is the IUPAC name of 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium?
The IUPAC name of 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium (CID 90760546) is 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium.
What is the SMILES notation for 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium?
The canonical SMILES for 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium is COC1=CC=CC2CC3CC=[C+]C(OC)C3=C(C(OC)OC)C12.
What is the InChIKey of 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium?
The InChIKey is BAFIEFOXBMEVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O4/c1-20-14-9-5-7-12-11-13-8-6-10-15(21-2)17(13)18(16(12)14)19(22-3)23-4/h5-7,9,12-13,15-16,19H,8,11H2,1-4H3/q+1.
What are the key properties of 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium?
9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium has a molecular weight of 317.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dimethoxymethyl)-1,8-dimethoxy-2,4,4a,8a,10,10a-hexahydro-1H-anthracen-2-ylium is sourced from PubChem (CID 90760546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).