(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid

C26H25NO9 — CID 66624187

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
SMILESCOc1ccc2cc([C@H](CCC(=O)COC(=O)Cc3ccc(CO[N+](=O)[O-])cc3)C(=O)O)ccc2c1
InChIInChI=1S/C26H25NO9/c1-34-23-10-8-19-13-21(7-6-20(19)14-23)24(26(30)31)11-9-22(28)16-35-25(29)12-17-2-4-18(5-3-17)15-36-27(32)33/h2-8,10,13-14,24H,9,11-12,15-16H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyNPLHNVCDPXFRBJ-DEOSSOPVSA-N
MW495.48 g/mol
LogP3.86
Rot. Bonds13

About (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid

(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid (PubChem CID 66624187) has the molecular formula C26H25NO9 and a molecular weight of 495.48 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
PubChem CID66624187
Molecular FormulaC26H25NO9
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
SMILESCOc1ccc2cc([C@H](CCC(=O)COC(=O)Cc3ccc(CO[N+](=O)[O-])cc3)C(=O)O)ccc2c1
InChIInChI=1S/C26H25NO9/c1-34-23-10-8-19-13-21(7-6-20(19)14-23)24(26(30)31)11-9-22(28)16-35-25(29)12-17-2-4-18(5-3-17)15-36-27(32)33/h2-8,10,13-14,24H,9,11-12,15-16H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyNPLHNVCDPXFRBJ-DEOSSOPVSA-N
XLogP3.86
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 66624586
(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
CID 66624329
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 66623994
(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
CID 87270600
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689
(2R)-5-hydroxy-2-(6-methoxynaphthalen-2-yl)-6-phenylmethoxyhexanoic acid
CID 66624192
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide
CID 88898546
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid (CID 66624187) is (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid is COc1ccc2cc([C@H](CCC(=O)COC(=O)Cc3ccc(CO[N+](=O)[O-])cc3)C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid?
The InChIKey is NPLHNVCDPXFRBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25NO9/c1-34-23-10-8-19-13-21(7-6-20(19)14-23)24(26(30)31)11-9-22(28)16-35-25(29)12-17-2-4-18(5-3-17)15-36-27(32)33/h2-8,10,13-14,24H,9,11-12,15-16H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid?
(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid has a molecular weight of 495.48 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid is sourced from PubChem (CID 66624187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).