(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide

C20H23N3O8P+ — CID 11354006

IUPAC(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide
SMILESC[N+]1(Cc2ccccc2)CC[C@H]2COP(=O)(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])O[C@H]2C1
InChIInChI=1S/C20H23N3O8P/c1-23(12-15-5-3-2-4-6-15)10-9-16-14-29-32(28,31-20(16)13-23)30-19-8-7-17(21(24)25)11-18(19)22(26)27/h2-8,11,16,20H,9-10,12-14H2,1H3/q+1/t16-,20-,23?,32?/m0/s1
InChIKeyWFELINOBHGIRCA-TZGSQXKXSA-N
MW464.39 g/mol
LogP4.07
Rot. Bonds6

About (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide

(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide (PubChem CID 11354006) has the molecular formula C20H23N3O8P+ and a molecular weight of 464.39 g/mol. Its IUPAC name is (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide.

Molecular Properties

Compound Name(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide
PubChem CID11354006
Molecular FormulaC20H23N3O8P+
Molecular Weight464.39 g/mol
Exact Mass464.12
IUPAC Name(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide
SMILESC[N+]1(Cc2ccccc2)CC[C@H]2COP(=O)(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])O[C@H]2C1
InChIInChI=1S/C20H23N3O8P/c1-23(12-15-5-3-2-4-6-15)10-9-16-14-29-32(28,31-20(16)13-23)30-19-8-7-17(21(24)25)11-18(19)22(26)27/h2-8,11,16,20H,9-10,12-14H2,1H3/q+1/t16-,20-,23?,32?/m0/s1
InChIKeyWFELINOBHGIRCA-TZGSQXKXSA-N
XLogP4.07
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide with MolForge

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Related Compounds

(4aR,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
CID 11419525
2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine
CID 118210723
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
CID 133353449
(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
CID 163826627
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide
CID 45273090
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane
CID 90487101
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
3-[[(5E)-5-(2,4-dinitrophenoxy)imino-2,2-dimethyl-1,3-dioxan-4-yl]methyl]phenol
CID 15832505
N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine
CID 2825230

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide?
The IUPAC name of (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide (CID 11354006) is (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide.
What is the SMILES notation for (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide?
The canonical SMILES for (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide is C[N+]1(Cc2ccccc2)CC[C@H]2COP(=O)(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])O[C@H]2C1.
What is the InChIKey of (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide?
The InChIKey is WFELINOBHGIRCA-TZGSQXKXSA-N. The full InChI is InChI=1S/C20H23N3O8P/c1-23(12-15-5-3-2-4-6-15)10-9-16-14-29-32(28,31-20(16)13-23)30-19-8-7-17(21(24)25)11-18(19)22(26)27/h2-8,11,16,20H,9-10,12-14H2,1H3/q+1/t16-,20-,23?,32?/m0/s1.
What are the key properties of (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide?
(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide has a molecular weight of 464.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide is sourced from PubChem (CID 11354006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).