(5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one

C18H32O8 — CID 125416588

IUPAC(5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one
SMILESCCCCC[C@H](CC[C@@H]1CCC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O8/c1-2-3-4-5-11(6-7-12-8-9-14(20)24-12)25-18-17(23)16(22)15(21)13(10-19)26-18/h11-13,15-19,21-23H,2-10H2,1H3/t11-,12-,13-,15-,16+,17-,18-/m1/s1
InChIKeyYAZBAPFSBSLGJA-DNRMPTOCSA-N
MW376.45 g/mol
LogP0.24
Rot. Bonds10

About (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one

(5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one (PubChem CID 125416588) has the molecular formula C18H32O8 and a molecular weight of 376.45 g/mol. Its IUPAC name is (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one
PubChem CID125416588
Molecular FormulaC18H32O8
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name(5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one
SMILESCCCCC[C@H](CC[C@@H]1CCC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O8/c1-2-3-4-5-11(6-7-12-8-9-14(20)24-12)25-18-17(23)16(22)15(21)13(10-19)26-18/h11-13,15-19,21-23H,2-10H2,1H3/t11-,12-,13-,15-,16+,17-,18-/m1/s1
InChIKeyYAZBAPFSBSLGJA-DNRMPTOCSA-N
XLogP0.24
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R)-octan-3-yl]oxyoxane-3,4,5-triol
CID 99129955
(3S,6R)-2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
CID 70889334
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716600
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716003
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one?
The IUPAC name of (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one (CID 125416588) is (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one is CCCCC[C@H](CC[C@@H]1CCC(=O)O1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one?
The InChIKey is YAZBAPFSBSLGJA-DNRMPTOCSA-N. The full InChI is InChI=1S/C18H32O8/c1-2-3-4-5-11(6-7-12-8-9-14(20)24-12)25-18-17(23)16(22)15(21)13(10-19)26-18/h11-13,15-19,21-23H,2-10H2,1H3/t11-,12-,13-,15-,16+,17-,18-/m1/s1.
What are the key properties of (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one?
(5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one has a molecular weight of 376.45 g/mol, XLogP of 0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one is sourced from PubChem (CID 125416588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).