[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C22H27NO9 — CID 54578871

IUPAC[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC(C)(C)COC(=O)OC(C)O[N+](=O)[O-])ccc2c1
InChIInChI=1S/C22H27NO9/c1-14(16-6-7-18-11-19(28-5)9-8-17(18)10-16)20(24)29-12-22(3,4)13-30-21(25)31-15(2)32-23(26)27/h6-11,14-15H,12-13H2,1-5H3/t14-,15?/m0/s1
InChIKeyQNRJFTHOSKDOMD-MLCCFXAWSA-N
MW449.46 g/mol
LogP4.23
Rot. Bonds10

About [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 54578871) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID54578871
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC(C)(C)COC(=O)OC(C)O[N+](=O)[O-])ccc2c1
InChIInChI=1S/C22H27NO9/c1-14(16-6-7-18-11-19(28-5)9-8-17(18)10-16)20(24)29-12-22(3,4)13-30-21(25)31-15(2)32-23(26)27/h6-11,14-15H,12-13H2,1-5H3/t14-,15?/m0/s1
InChIKeyQNRJFTHOSKDOMD-MLCCFXAWSA-N
XLogP4.23
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 58482218
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
4-(1-chloroethoxycarbonyloxy)but-2-enyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 67447856
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
1,1-diethoxyethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 141165174

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 54578871) is [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCC(C)(C)COC(=O)OC(C)O[N+](=O)[O-])ccc2c1.
What is the InChIKey of [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is QNRJFTHOSKDOMD-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H27NO9/c1-14(16-6-7-18-11-19(28-5)9-8-17(18)10-16)20(24)29-12-22(3,4)13-30-21(25)31-15(2)32-23(26)27/h6-11,14-15H,12-13H2,1-5H3/t14-,15?/m0/s1.
What are the key properties of [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 449.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(1-nitrooxyethoxycarbonyloxy)propyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 54578871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).