2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C21H31NO8 — CID 70538575

IUPAC2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.COCc1ccc2cc(CC(=O)O)ccc2c1
InChIInChI=1S/C14H14O3.C7H17NO5/c1-17-9-11-3-5-12-6-10(8-14(15)16)2-4-13(12)7-11;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,8-9H2,1H3,(H,15,16);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyFYIQAZMFVMOTHK-WZTVWXICSA-N
MW425.48 g/mol
LogP-0.75
Rot. Bonds10

About 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 70538575) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID70538575
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.COCc1ccc2cc(CC(=O)O)ccc2c1
InChIInChI=1S/C14H14O3.C7H17NO5/c1-17-9-11-3-5-12-6-10(8-14(15)16)2-4-13(12)7-11;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,8-9H2,1H3,(H,15,16);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyFYIQAZMFVMOTHK-WZTVWXICSA-N
XLogP-0.75
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol 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

(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
CID 163469482
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
CID 173253240
2-[6-(methoxymethyl)naphthalen-2-yl]propanoyl chloride
CID 143282604
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818

Frequently Asked Questions

What is the IUPAC name of 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 70538575) is 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.COCc1ccc2cc(CC(=O)O)ccc2c1.
What is the InChIKey of 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is FYIQAZMFVMOTHK-WZTVWXICSA-N. The full InChI is InChI=1S/C14H14O3.C7H17NO5/c1-17-9-11-3-5-12-6-10(8-14(15)16)2-4-13(12)7-11;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,8-9H2,1H3,(H,15,16);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 425.48 g/mol, XLogP of -0.75, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methoxymethyl)naphthalen-2-yl]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70538575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).