4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

C19H22NO4+ — CID 7678114

IUPAC4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OC[NH+](C[C@H]1CCCO1)C3
InChIInChI=1S/C19H21NO4/c21-19-15-5-1-4-13(15)14-6-7-17-16(18(14)24-19)10-20(11-23-17)9-12-3-2-8-22-12/h6-7,12H,1-5,8-11H2/p+1/t12-/m1/s1
InChIKeyPUIKFQOLLPPNJP-GFCCVEGCSA-O
MW328.39 g/mol
LogP1.20
Rot. Bonds2

About 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (PubChem CID 7678114) has the molecular formula C19H22NO4+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
PubChem CID7678114
Molecular FormulaC19H22NO4+
Molecular Weight328.39 g/mol
Exact Mass328.15
IUPAC Name4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(ccc2c2c1CCC2)OC[NH+](C[C@H]1CCCO1)C3
InChIInChI=1S/C19H21NO4/c21-19-15-5-1-4-13(15)14-6-7-17-16(18(14)24-19)10-20(11-23-17)9-12-3-2-8-22-12/h6-7,12H,1-5,8-11H2/p+1/t12-/m1/s1
InChIKeyPUIKFQOLLPPNJP-GFCCVEGCSA-O
XLogP1.20
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-10-[[(2S)-oxolan-2-yl]methyl]-2,3,4,9,10,11-hexahydro-1H-isochromeno[4,3-g][1,3]benzoxazin-10-ium-5-one
CID 7647856
4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2013226
6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7680558
3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 3757673
3-propan-2-yl-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 7660228
8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 2006410
4-(4-bromo-2-chlorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 3729216
4-[2-(4-fluorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2019388
4-[2-(2,4-dichlorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 4527588
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923
12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The IUPAC name of 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (CID 7678114) is 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.
What is the SMILES notation for 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The canonical SMILES for 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is O=c1oc2c3c(ccc2c2c1CCC2)OC[NH+](C[C@H]1CCCO1)C3.
What is the InChIKey of 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The InChIKey is PUIKFQOLLPPNJP-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H21NO4/c21-19-15-5-1-4-13(15)14-6-7-17-16(18(14)24-19)10-20(11-23-17)9-12-3-2-8-22-12/h6-7,12H,1-5,8-11H2/p+1/t12-/m1/s1.
What are the key properties of 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one has a molecular weight of 328.39 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxolan-2-yl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is sourced from PubChem (CID 7678114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).