(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H30O8 — CID 118118080

IUPAC(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC(O)[C@@H](O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C15H30O8/c1-2-3-4-5-9(17)10(18)6-7-22-15-14(21)13(20)12(19)11(8-16)23-15/h9-21H,2-8H2,1H3/t9?,10-,11?,12-,13?,14-,15-/m0/s1
InChIKeyHACRWHSFDRYLCE-BJVQCCRFSA-N
MW338.40 g/mol
LogP-1.50
Rot. Bonds10

About (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118118080) has the molecular formula C15H30O8 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID118118080
Molecular FormulaC15H30O8
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Name(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCC(O)[C@@H](O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C15H30O8/c1-2-3-4-5-9(17)10(18)6-7-22-15-14(21)13(20)12(19)11(8-16)23-15/h9-21H,2-8H2,1H3/t9?,10-,11?,12-,13?,14-,15-/m0/s1
InChIKeyHACRWHSFDRYLCE-BJVQCCRFSA-N
XLogP-1.50
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
(2S,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10837823
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145097816
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118118080) is (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCC(O)[C@@H](O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HACRWHSFDRYLCE-BJVQCCRFSA-N. The full InChI is InChI=1S/C15H30O8/c1-2-3-4-5-9(17)10(18)6-7-22-15-14(21)13(20)12(19)11(8-16)23-15/h9-21H,2-8H2,1H3/t9?,10-,11?,12-,13?,14-,15-/m0/s1.
What are the key properties of (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 338.40 g/mol, XLogP of -1.50, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118118080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).