1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate

C20H23NO10S — CID 90905916

IUPAC1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OCCS(=O)(=O)CCO[N+](=O)[O-])c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H23NO10S/c1-20(18(22)29-3,16-6-4-15-13-17(28-2)7-5-14(15)12-16)19(23)30-8-10-32(26,27)11-9-31-21(24)25/h4-7,12-13H,8-11H2,1-3H3
InChIKeyUHUBVSKWXLBQHH-UHFFFAOYSA-N
MW469.47 g/mol
LogP1.45
Rot. Bonds11

About 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate

1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate (PubChem CID 90905916) has the molecular formula C20H23NO10S and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
PubChem CID90905916
Molecular FormulaC20H23NO10S
Molecular Weight469.47 g/mol
Exact Mass469.10
IUPAC Name1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OCCS(=O)(=O)CCO[N+](=O)[O-])c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H23NO10S/c1-20(18(22)29-3,16-6-4-15-13-17(28-2)7-5-14(15)12-16)19(23)30-8-10-32(26,27)11-9-31-21(24)25/h4-7,12-13H,8-11H2,1-3H3
InChIKeyUHUBVSKWXLBQHH-UHFFFAOYSA-N
XLogP1.45
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
CID 91165232
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
CID 66624318
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate
CID 90942884
(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
CID 87079878
methyl 2-(6-methoxynaphthalen-2-yl)-2-(methylamino)propanoate
CID 60787718
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
2-(6-methoxynaphthalen-2-yl)-2-(methylamino)propanamide
CID 60797013
ethyl (3R)-3-hydroxy-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 93483561
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 11756283

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate (CID 90905916) is 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate is COC(=O)C(C)(C(=O)OCCS(=O)(=O)CCO[N+](=O)[O-])c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate?
The InChIKey is UHUBVSKWXLBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO10S/c1-20(18(22)29-3,16-6-4-15-13-17(28-2)7-5-14(15)12-16)19(23)30-8-10-32(26,27)11-9-31-21(24)25/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate?
1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate has a molecular weight of 469.47 g/mol, XLogP of 1.45, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate is sourced from PubChem (CID 90905916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).