methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate

C20H23NO8 — CID 90942884

IUPACmethyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate
SMILESCOC(=O)[C@@](C)(c1ccc2cc(OC)ccc2c1)C1(CO[N+](=O)[O-])COCOC1
InChIInChI=1S/C20H23NO8/c1-19(18(22)26-3,20(12-29-21(23)24)10-27-13-28-11-20)16-6-4-15-9-17(25-2)7-5-14(15)8-16/h4-9H,10-13H2,1-3H3/t19-/m1/s1
InChIKeyRVHUHMUTXTWVJM-LJQANCHMSA-N
MW405.40 g/mol
LogP2.48
Rot. Bonds7

About methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate

methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate (PubChem CID 90942884) has the molecular formula C20H23NO8 and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate
PubChem CID90942884
Molecular FormulaC20H23NO8
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Namemethyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate
SMILESCOC(=O)[C@@](C)(c1ccc2cc(OC)ccc2c1)C1(CO[N+](=O)[O-])COCOC1
InChIInChI=1S/C20H23NO8/c1-19(18(22)26-3,20(12-29-21(23)24)10-27-13-28-11-20)16-6-4-15-9-17(25-2)7-5-14(15)8-16/h4-9H,10-13H2,1-3H3/t19-/m1/s1
InChIKeyRVHUHMUTXTWVJM-LJQANCHMSA-N
XLogP2.48
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
CID 91165232
1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
CID 90905916
methyl 2-(6-methoxynaphthalen-2-yl)-2-(methylamino)propanoate
CID 60787718
(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
CID 87079878
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
CID 66624318
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
2-(6-methoxynaphthalen-2-yl)-2-(methylamino)propanamide
CID 60797013
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147
methyl 2-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]-2-methylpropanoate
CID 70239669
3-(ethylamino)-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 65234037

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate (CID 90942884) is methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate is COC(=O)[C@@](C)(c1ccc2cc(OC)ccc2c1)C1(CO[N+](=O)[O-])COCOC1.
What is the InChIKey of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate?
The InChIKey is RVHUHMUTXTWVJM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23NO8/c1-19(18(22)26-3,20(12-29-21(23)24)10-27-13-28-11-20)16-6-4-15-9-17(25-2)7-5-14(15)8-16/h4-9H,10-13H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate?
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate has a molecular weight of 405.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate is sourced from PubChem (CID 90942884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).