(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione

C23H28N2O6 — CID 98364347

IUPAC(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
SMILESCC1(C)C[C@@H]2C[C@@](C)(C1)[C@H]1N2c2ccc([N+](=O)[O-])cc2CC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C23H28N2O6/c1-20(2)10-15-11-22(5,12-20)17-23(18(26)30-21(3,4)31-19(23)27)9-13-8-14(25(28)29)6-7-16(13)24(15)17/h6-8,15,17H,9-12H2,1-5H3/t15-,17-,22+/m1/s1
InChIKeySFVZXKJJWUYETE-JLDZCNIISA-N
MW428.49 g/mol
LogP3.75
Rot. Bonds1

About (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione

(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione (PubChem CID 98364347) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione.

Molecular Properties

Compound Name(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
PubChem CID98364347
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
SMILESCC1(C)C[C@@H]2C[C@@](C)(C1)[C@H]1N2c2ccc([N+](=O)[O-])cc2CC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C23H28N2O6/c1-20(2)10-15-11-22(5,12-20)17-23(18(26)30-21(3,4)31-19(23)27)9-13-8-14(25(28)29)6-7-16(13)24(15)17/h6-8,15,17H,9-12H2,1-5H3/t15-,17-,22+/m1/s1
InChIKeySFVZXKJJWUYETE-JLDZCNIISA-N
XLogP3.75
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione with MolForge

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Related Compounds

(1'S,11'R,12'R)-12',14',14'-trimethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98693652
(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98365873
(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 25356854
(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11912665
(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid
CID 11910623
(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
CID 7660261
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(3aS)-5',5'-dimethyl-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7677673
(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 41025031
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7647221
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972

Frequently Asked Questions

What is the IUPAC name of (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione?
The IUPAC name of (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione (CID 98364347) is (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione.
What is the SMILES notation for (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione?
The canonical SMILES for (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione is CC1(C)C[C@@H]2C[C@@](C)(C1)[C@H]1N2c2ccc([N+](=O)[O-])cc2CC12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione?
The InChIKey is SFVZXKJJWUYETE-JLDZCNIISA-N. The full InChI is InChI=1S/C23H28N2O6/c1-20(2)10-15-11-22(5,12-20)17-23(18(26)30-21(3,4)31-19(23)27)9-13-8-14(25(28)29)6-7-16(13)24(15)17/h6-8,15,17H,9-12H2,1-5H3/t15-,17-,22+/m1/s1.
What are the key properties of (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione?
(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione has a molecular weight of 428.49 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione is sourced from PubChem (CID 98364347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).