ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C22H23NO5 — CID 134946487

IUPACethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCOC(=O)C1(C)C2c3ccccc3C(CCO)(c3ccccc32)C1[N+](=O)[O-]
InChIInChI=1S/C22H23NO5/c1-3-28-20(25)21(2)18-14-8-4-6-10-16(14)22(12-13-24,19(21)23(26)27)17-11-7-5-9-15(17)18/h4-11,18-19,24H,3,12-13H2,1-2H3
InChIKeyYUJPTPRKSREKKF-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.03
Rot. Bonds5

About ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 134946487) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID134946487
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCOC(=O)C1(C)C2c3ccccc3C(CCO)(c3ccccc32)C1[N+](=O)[O-]
InChIInChI=1S/C22H23NO5/c1-3-28-20(25)21(2)18-14-8-4-6-10-16(14)22(12-13-24,19(21)23(26)27)17-11-7-5-9-15(17)18/h4-11,18-19,24H,3,12-13H2,1-2H3
InChIKeyYUJPTPRKSREKKF-UHFFFAOYSA-N
XLogP3.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.03
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'}

Analyze ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Related Compounds

2-(8-methyl-15-nitro-16-phenyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanol
CID 134946460
dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate
CID 139195886
diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
CID 132501368
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271439
ethyl 3-methylindazole-3-carboxylate
CID 121222577
ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate
CID 140557368
ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate
CID 174522685
diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate
CID 91200233
ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
CID 69159814
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
CID 58112707
ethyl (3S,5R)-5-methyl-3-(2-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 97038319

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 134946487) is ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CCOC(=O)C1(C)C2c3ccccc3C(CCO)(c3ccccc32)C1[N+](=O)[O-].
What is the InChIKey of ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is YUJPTPRKSREKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-28-20(25)21(2)18-14-8-4-6-10-16(14)22(12-13-24,19(21)23(26)27)17-11-7-5-9-15(17)18/h4-11,18-19,24H,3,12-13H2,1-2H3.
What are the key properties of ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 134946487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).