(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid

C18H20N2O10 — CID 87270600

IUPAC(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
SMILESCOc1ccc2cc([C@H](CCC(O[N+](=O)[O-])C(CO)O[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C18H20N2O10/c1-28-14-5-4-11-8-13(3-2-12(11)9-14)15(18(22)23)6-7-16(29-19(24)25)17(10-21)30-20(26)27/h2-5,8-9,15-17,21H,6-7,10H2,1H3,(H,22,23)/t15-,16?,17?/m0/s1
InChIKeyHCSBBKMXDRISDL-GTPINHCMSA-N
MW424.36 g/mol
LogP1.94
Rot. Bonds12

About (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid

(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid (PubChem CID 87270600) has the molecular formula C18H20N2O10 and a molecular weight of 424.36 g/mol. Its IUPAC name is (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid.

Molecular Properties

Compound Name(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
PubChem CID87270600
Molecular FormulaC18H20N2O10
Molecular Weight424.36 g/mol
Exact Mass424.11
IUPAC Name(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
SMILESCOc1ccc2cc([C@H](CCC(O[N+](=O)[O-])C(CO)O[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C18H20N2O10/c1-28-14-5-4-11-8-13(3-2-12(11)9-14)15(18(22)23)6-7-16(29-19(24)25)17(10-21)30-20(26)27/h2-5,8-9,15-17,21H,6-7,10H2,1H3,(H,22,23)/t15-,16?,17?/m0/s1
InChIKeyHCSBBKMXDRISDL-GTPINHCMSA-N
XLogP1.94
TPSA171.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
CID 66624329
2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 66623994
(2R)-5-hydroxy-2-(6-methoxynaphthalen-2-yl)-6-phenylmethoxyhexanoic acid
CID 66624192
(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
CID 66624187
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 66624586
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620
4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 177255800

Frequently Asked Questions

What is the IUPAC name of (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid?
The IUPAC name of (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid (CID 87270600) is (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid.
What is the SMILES notation for (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid?
The canonical SMILES for (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid is COc1ccc2cc([C@H](CCC(O[N+](=O)[O-])C(CO)O[N+](=O)[O-])C(=O)O)ccc2c1.
What is the InChIKey of (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid?
The InChIKey is HCSBBKMXDRISDL-GTPINHCMSA-N. The full InChI is InChI=1S/C18H20N2O10/c1-28-14-5-4-11-8-13(3-2-12(11)9-14)15(18(22)23)6-7-16(29-19(24)25)17(10-21)30-20(26)27/h2-5,8-9,15-17,21H,6-7,10H2,1H3,(H,22,23)/t15-,16?,17?/m0/s1.
What are the key properties of (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid?
(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid has a molecular weight of 424.36 g/mol, XLogP of 1.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid is sourced from PubChem (CID 87270600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).