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

C11H20O6S — CID 87574823

IUPAC5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial
SMILESOC[C@H]1O[C@H](OCCCCC=S)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20O6S/c12-6-7-8(13)9(14)10(15)11(17-7)16-4-2-1-3-5-18/h5,7-15H,1-4,6H2/t7-,8-,9+,10+,11+/m1/s1
InChIKeyUVOJXRMXUUWBSP-UVOCVTCTSA-N
MW280.34 g/mol
LogP-1.03
Rot. Bonds7

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

5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial (PubChem CID 87574823) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial.

Molecular Properties

Compound Name5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial
PubChem CID87574823
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial
SMILESOC[C@H]1O[C@H](OCCCCC=S)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20O6S/c12-6-7-8(13)9(14)10(15)11(17-7)16-4-2-1-3-5-18/h5,7-15H,1-4,6H2/t7-,8-,9+,10+,11+/m1/s1
InChIKeyUVOJXRMXUUWBSP-UVOCVTCTSA-N
XLogP-1.03
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766672
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766518
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial?
The IUPAC name of 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial (CID 87574823) is 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial.
What is the SMILES notation for 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial?
The canonical SMILES for 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial is OC[C@H]1O[C@H](OCCCCC=S)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial?
The InChIKey is UVOJXRMXUUWBSP-UVOCVTCTSA-N. The full InChI is InChI=1S/C11H20O6S/c12-6-7-8(13)9(14)10(15)11(17-7)16-4-2-1-3-5-18/h5,7-15H,1-4,6H2/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial?
5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial has a molecular weight of 280.34 g/mol, XLogP of -1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanethial is sourced from PubChem (CID 87574823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).