2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid

C18H32O11 — CID 10320135

IUPAC2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid
SMILESC[C@@H]1O[C@@H](CCCC[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32O11/c1-8-13(22)17(26)14(23)9(28-8)4-2-3-5-10-15(24)18(27-7-12(20)21)16(25)11(6-19)29-10/h8-11,13-19,22-26H,2-7H2,1H3,(H,20,21)/t8-,9-,10-,11+,13+,14+,15-,16-,17+,18+/m0/s1
InChIKeyPGDFMSHVAIKREC-DLAVIWNJSA-N
MW424.44 g/mol
LogP-2.63
Rot. Bonds9

About 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid

2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid (PubChem CID 10320135) has the molecular formula C18H32O11 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid
PubChem CID10320135
Molecular FormulaC18H32O11
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Name2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid
SMILESC[C@@H]1O[C@@H](CCCC[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32O11/c1-8-13(22)17(26)14(23)9(28-8)4-2-3-5-10-15(24)18(27-7-12(20)21)16(25)11(6-19)29-10/h8-11,13-19,22-26H,2-7H2,1H3,(H,20,21)/t8-,9-,10-,11+,13+,14+,15-,16-,17+,18+/m0/s1
InChIKeyPGDFMSHVAIKREC-DLAVIWNJSA-N
XLogP-2.63
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 5-2.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 22880301
2-[(3R,4S,5R,6R)-3-(carboxymethoxy)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 171369915
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid (CID 10320135) is 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid is C[C@@H]1O[C@@H](CCCC[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid?
The InChIKey is PGDFMSHVAIKREC-DLAVIWNJSA-N. The full InChI is InChI=1S/C18H32O11/c1-8-13(22)17(26)14(23)9(28-8)4-2-3-5-10-15(24)18(27-7-12(20)21)16(25)11(6-19)29-10/h8-11,13-19,22-26H,2-7H2,1H3,(H,20,21)/t8-,9-,10-,11+,13+,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid?
2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid has a molecular weight of 424.44 g/mol, XLogP of -2.63, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 10320135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).