11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one

C19H20NO3+ — CID 5057073

IUPAC11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
SMILESC[N+]1(C)CCc2cc3c(c4c2C1CC41C=CC(=O)C=C1)OCO3
InChIInChI=1S/C19H20NO3/c1-20(2)8-5-12-9-15-18(23-11-22-15)17-16(12)14(20)10-19(17)6-3-13(21)4-7-19/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3/q+1
InChIKeyRVOABZNUOQKMAL-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.43
Rot. Bonds

About 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one

11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 5057073) has the molecular formula C19H20NO3+ and a molecular weight of 310.37 g/mol. Its IUPAC name is 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID5057073
Molecular FormulaC19H20NO3+
Molecular Weight310.37 g/mol
Exact Mass310.14
IUPAC Name11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
SMILESC[N+]1(C)CCc2cc3c(c4c2C1CC41C=CC(=O)C=C1)OCO3
InChIInChI=1S/C19H20NO3/c1-20(2)8-5-12-9-15-18(23-11-22-15)17-16(12)14(20)10-19(17)6-3-13(21)4-7-19/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3/q+1
InChIKeyRVOABZNUOQKMAL-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one with MolForge

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Related Compounds

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one iodide
CID 11364936
(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
CID 5321916
[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
CID 906832
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659806
N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide
CID 3697493
2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide
CID 158075429
(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
CID 101036654
4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide
CID 44659220
1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 15549569

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one (CID 5057073) is 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one is C[N+]1(C)CCc2cc3c(c4c2C1CC41C=CC(=O)C=C1)OCO3.
What is the InChIKey of 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is RVOABZNUOQKMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO3/c1-20(2)8-5-12-9-15-18(23-11-22-15)17-16(12)14(20)10-19(17)6-3-13(21)4-7-19/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3/q+1.
What are the key properties of 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one?
11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 310.37 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 5057073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).