hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C16H31NO7 — CID 141078521

IUPAChexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCCCCCCOC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N(C)CC
InChIInChI=1S/C16H31NO7/c1-4-6-7-8-9-23-15(21)16(22)14(17(3)5-2)13(20)12(19)11(10-18)24-16/h11-14,18-20,22H,4-10H2,1-3H3/t11-,12-,13+,14-,16?/m1/s1
InChIKeyOLYITFMYRMOZFJ-PABDXQCTSA-N
MW349.42 g/mol
LogP-0.77
Rot. Bonds9

About hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 141078521) has the molecular formula C16H31NO7 and a molecular weight of 349.42 g/mol. Its IUPAC name is hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namehexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID141078521
Molecular FormulaC16H31NO7
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Namehexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCCCCCCOC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N(C)CC
InChIInChI=1S/C16H31NO7/c1-4-6-7-8-9-23-15(21)16(22)14(17(3)5-2)13(20)12(19)11(10-18)24-16/h11-14,18-20,22H,4-10H2,1-3H3/t11-,12-,13+,14-,16?/m1/s1
InChIKeyOLYITFMYRMOZFJ-PABDXQCTSA-N
XLogP-0.77
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22840023
N-acetyl sialic acid
CID 129628692
Diacetylneuraminic acid
CID 129635639
N-glycolyl sialic acid
CID 129716266
N-propanoyl sialic acid
CID 129856498
N-glykolylsialinsaure
CID 129632297
N,O-diacetyl sialic acid
CID 129716788
carboxy-N-acetylglucosamine
CID 129775041
ethyl (2R)-2-hydroxy-2-[(2R,4R,5R)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 134963911
2-octanyl 5-(N-acetyl-acetamido)-4,7,8,9-tetra-O-acetyl-3,5-dideoxy-d-glycero-alpha-d-galacto-nonulpyranosonate
CID 137530482
2-((2S,3R,4R,5S,6S)-6-Carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-2-(trimethylammonio)acetate
CID 139595524
(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 170850315

Frequently Asked Questions

What is the IUPAC name of hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 141078521) is hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is CCCCCCOC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N(C)CC.
What is the InChIKey of hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is OLYITFMYRMOZFJ-PABDXQCTSA-N. The full InChI is InChI=1S/C16H31NO7/c1-4-6-7-8-9-23-15(21)16(22)14(17(3)5-2)13(20)12(19)11(10-18)24-16/h11-14,18-20,22H,4-10H2,1-3H3/t11-,12-,13+,14-,16?/m1/s1.
What are the key properties of hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 349.42 g/mol, XLogP of -0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (3R,4R,5S,6R)-3-[ethyl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 141078521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).