decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C24H47NO7 — CID 141024076

IUPACdecyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)C1N(C)C(C)CCCC
InChIInChI=1S/C24H47NO7/c1-5-7-9-10-11-12-13-14-16-31-23(29)24(30)22(25(4)18(3)15-8-6-2)21(28)20(27)19(17-26)32-24/h18-22,26-28,30H,5-17H2,1-4H3/t18?,19-,20-,21+,22?,24?/m1/s1
InChIKeyTWCAPBPSPZAKQN-KVCAOYPYSA-N
MW461.64 g/mol
LogP2.35
Rot. Bonds16

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

decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 141024076) has the molecular formula C24H47NO7 and a molecular weight of 461.64 g/mol. Its IUPAC name is decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namedecyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID141024076
Molecular FormulaC24H47NO7
Molecular Weight461.64 g/mol
Exact Mass461.34
IUPAC Namedecyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)C1N(C)C(C)CCCC
InChIInChI=1S/C24H47NO7/c1-5-7-9-10-11-12-13-14-16-31-23(29)24(30)22(25(4)18(3)15-8-6-2)21(28)20(27)19(17-26)32-24/h18-22,26-28,30H,5-17H2,1-4H3/t18?,19-,20-,21+,22?,24?/m1/s1
InChIKeyTWCAPBPSPZAKQN-KVCAOYPYSA-N
XLogP2.35
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-cetylneuraminic acid
CID 129723185
N-propanoyl sialic acid
CID 129856498
N-glykolylsialinsaure
CID 129632297
N,O-diacetyl sialic acid
CID 129716788
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
(4R,5R)-5-[(1R,2R)-3-(dimethylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
CID 18604528

Frequently Asked Questions

What is the IUPAC name of decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 141024076) is decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is CCCCCCCCCCOC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)C1N(C)C(C)CCCC.
What is the InChIKey of decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is TWCAPBPSPZAKQN-KVCAOYPYSA-N. The full InChI is InChI=1S/C24H47NO7/c1-5-7-9-10-11-12-13-14-16-31-23(29)24(30)22(25(4)18(3)15-8-6-2)21(28)20(27)19(17-26)32-24/h18-22,26-28,30H,5-17H2,1-4H3/t18?,19-,20-,21+,22?,24?/m1/s1.
What are the key properties of decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 461.64 g/mol, XLogP of 2.35, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 141024076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).