4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium

C19H27N2O5+ — CID 11889247

IUPAC4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium
SMILESCOc1cccc2c1O[C@]1([NH+]3CCOCC3)CCCC[C@H]1[C@@H]2C[N+](=O)[O-]
InChIInChI=1S/C19H26N2O5/c1-24-17-7-4-5-14-15(13-21(22)23)16-6-2-3-8-19(16,26-18(14)17)20-9-11-25-12-10-20/h4-5,7,15-16H,2-3,6,8-13H2,1H3/p+1/t15-,16+,19-/m1/s1
InChIKeyWZXCWLCTYQZXIV-JTDSTZFVSA-O
MW363.43 g/mol
LogP1.25
Rot. Bonds4

About 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium

4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium (PubChem CID 11889247) has the molecular formula C19H27N2O5+ and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium
PubChem CID11889247
Molecular FormulaC19H27N2O5+
Molecular Weight363.43 g/mol
Exact Mass363.19
IUPAC Name4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium
SMILESCOc1cccc2c1O[C@]1([NH+]3CCOCC3)CCCC[C@H]1[C@@H]2C[N+](=O)[O-]
InChIInChI=1S/C19H26N2O5/c1-24-17-7-4-5-14-15(13-21(22)23)16-6-2-3-8-19(16,26-18(14)17)20-9-11-25-12-10-20/h4-5,7,15-16H,2-3,6,8-13H2,1H3/p+1/t15-,16+,19-/m1/s1
InChIKeyWZXCWLCTYQZXIV-JTDSTZFVSA-O
XLogP1.25
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360870
(4aS,10bS)-7-methoxy-1'-morpholin-4-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 110144148
(4aS,10bS)-7-methoxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 101012026
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
CID 110143933
(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 54711717
N-[2-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-oxoethyl]methanesulfonamide
CID 110144108
[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 110144033
(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529793
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-pyridin-3-ylpropan-1-one
CID 110144088
4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 146103134
(5aR,9aS)-5a-morpholin-4-ium-4-yl-7,8,9,9a-tetrahydro-6H-dibenzofuran-2-ol
CID 6954366
2-[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 2008028

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium?
The IUPAC name of 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium (CID 11889247) is 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium.
What is the SMILES notation for 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium?
The canonical SMILES for 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium is COc1cccc2c1O[C@]1([NH+]3CCOCC3)CCCC[C@H]1[C@@H]2C[N+](=O)[O-].
What is the InChIKey of 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium?
The InChIKey is WZXCWLCTYQZXIV-JTDSTZFVSA-O. The full InChI is InChI=1S/C19H26N2O5/c1-24-17-7-4-5-14-15(13-21(22)23)16-6-2-3-8-19(16,26-18(14)17)20-9-11-25-12-10-20/h4-5,7,15-16H,2-3,6,8-13H2,1H3/p+1/t15-,16+,19-/m1/s1.
What are the key properties of 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium?
4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium has a molecular weight of 363.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium is sourced from PubChem (CID 11889247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).