(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol

C24H48O8 — CID 175798988

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCC(O)C(O)CC(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(26)18(27)15-19(28)24-23(31)22(30)21(29)20(16-25)32-24/h17-31H,2-16H2,1H3/t17?,18?,19?,20-,21+,22+,23-,24?/m1/s1
InChIKeyDLYBBDWKNYDONP-JEQKOPODSA-N
MW464.64 g/mol
LogP1.39
Rot. Bonds18

About (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol (PubChem CID 175798988) has the molecular formula C24H48O8 and a molecular weight of 464.64 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol
PubChem CID175798988
Molecular FormulaC24H48O8
Molecular Weight464.64 g/mol
Exact Mass464.33
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCC(O)C(O)CC(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(26)18(27)15-19(28)24-23(31)22(30)21(29)20(16-25)32-24/h17-31H,2-16H2,1H3/t17?,18?,19?,20-,21+,22+,23-,24?/m1/s1
InChIKeyDLYBBDWKNYDONP-JEQKOPODSA-N
XLogP1.39
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 51.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70387872
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide
CID 177166851
N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide
CID 170325638
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol (CID 175798988) is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCC(O)C(O)CC(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol?
The InChIKey is DLYBBDWKNYDONP-JEQKOPODSA-N. The full InChI is InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(26)18(27)15-19(28)24-23(31)22(30)21(29)20(16-25)32-24/h17-31H,2-16H2,1H3/t17?,18?,19?,20-,21+,22+,23-,24?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol has a molecular weight of 464.64 g/mol, XLogP of 1.39, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol is sourced from PubChem (CID 175798988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).