ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

C19H21NO9 — CID 10884033

IUPACethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O
InChIInChI=1S/C19H21NO9/c1-4-25-17(22)19(9-10-5-7-11(8-6-10)20(23)24)15(21)13-12(28-19)14-16(26-13)29-18(2,3)27-14/h5-8,12-14,16H,4,9H2,1-3H3/t12-,13-,14+,16+,19+/m0/s1
InChIKeyZTTAWRJICKILIL-ULMOPWMKSA-N
MW407.38 g/mol
LogP1.28
Rot. Bonds5

About ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 10884033) has the molecular formula C19H21NO9 and a molecular weight of 407.38 g/mol. Its IUPAC name is ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID10884033
Molecular FormulaC19H21NO9
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Nameethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O
InChIInChI=1S/C19H21NO9/c1-4-25-17(22)19(9-10-5-7-11(8-6-10)20(23)24)15(21)13-12(28-19)14-16(26-13)29-18(2,3)27-14/h5-8,12-14,16H,4,9H2,1-3H3/t12-,13-,14+,16+,19+/m0/s1
InChIKeyZTTAWRJICKILIL-ULMOPWMKSA-N
XLogP1.28
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11112587
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 134830710
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 40870666
(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
CID 66742152
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
CID 57361071
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
CID 138675109

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 10884033) is ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is CCOC(=O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O.
What is the InChIKey of ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is ZTTAWRJICKILIL-ULMOPWMKSA-N. The full InChI is InChI=1S/C19H21NO9/c1-4-25-17(22)19(9-10-5-7-11(8-6-10)20(23)24)15(21)13-12(28-19)14-16(26-13)29-18(2,3)27-14/h5-8,12-14,16H,4,9H2,1-3H3/t12-,13-,14+,16+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 10884033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).