(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H36O10 — CID 90724219

IUPAC(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCO[C@H]1O[C@@H]([C@](O)(CO)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O10/c1-2-3-4-5-6-7-8-27-18-15(25)14(24)17(29-18)19(26,10-21)16-13(23)12(22)11(9-20)28-16/h11-18,20-26H,2-10H2,1H3/t11-,12-,13+,14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyDKRDREOVQSVXJU-HEYZBYJJSA-N
MW424.49 g/mol
LogP-1.98
Rot. Bonds12

About (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 90724219) has the molecular formula C19H36O10 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID90724219
Molecular FormulaC19H36O10
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC Name(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCO[C@H]1O[C@@H]([C@](O)(CO)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O10/c1-2-3-4-5-6-7-8-27-18-15(25)14(24)17(29-18)19(26,10-21)16-13(23)12(22)11(9-20)28-16/h11-18,20-26H,2-10H2,1H3/t11-,12-,13+,14-,15-,16-,17-,18+,19+/m1/s1
InChIKeyDKRDREOVQSVXJU-HEYZBYJJSA-N
XLogP-1.98
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 90724219) is (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCCO[C@H]1O[C@@H]([C@](O)(CO)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DKRDREOVQSVXJU-HEYZBYJJSA-N. The full InChI is InChI=1S/C19H36O10/c1-2-3-4-5-6-7-8-27-18-15(25)14(24)17(29-18)19(26,10-21)16-13(23)12(22)11(9-20)28-16/h11-18,20-26H,2-10H2,1H3/t11-,12-,13+,14-,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 424.49 g/mol, XLogP of -1.98, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 90724219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).