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

C21H26NO4+ — CID 7647856

IUPAC7-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
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCCC4)C[NH+](C[C@@H]1CCCO1)CO2
InChIInChI=1S/C21H25NO4/c1-13-19-14(10-22(12-25-19)11-15-5-4-8-24-15)9-18-16-6-2-3-7-17(16)21(23)26-20(13)18/h9,15H,2-8,10-12H2,1H3/p+1/t15-/m0/s1
InChIKeyDPNCIRDQSKXYRM-HNNXBMFYSA-O
MW356.44 g/mol
LogP1.89
Rot. Bonds2

About 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

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 (PubChem CID 7647856) has the molecular formula C21H26NO4+ and a molecular weight of 356.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID7647856
Molecular FormulaC21H26NO4+
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name7-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
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCCC4)C[NH+](C[C@@H]1CCCO1)CO2
InChIInChI=1S/C21H25NO4/c1-13-19-14(10-22(12-25-19)11-15-5-4-8-24-15)9-18-16-6-2-3-7-17(16)21(23)26-20(13)18/h9,15H,2-8,10-12H2,1H3/p+1/t15-/m0/s1
InChIKeyDPNCIRDQSKXYRM-HNNXBMFYSA-O
XLogP1.89
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7643809
6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7730460
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
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
7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 707724
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
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
6-(2,4-dichlorophenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 5112531
10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 4610221
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23746379
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 4896897
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 6229236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)C[NH+](C[C@@H]1CCCO1)CO2.
What is the InChIKey of 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?
The InChIKey is DPNCIRDQSKXYRM-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H25NO4/c1-13-19-14(10-22(12-25-19)11-15-5-4-8-24-15)9-18-16-6-2-3-7-17(16)21(23)26-20(13)18/h9,15H,2-8,10-12H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 356.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7647856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).