(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal

C12H20O10 — CID 25090753

IUPAC(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2/t4-,5+,6+,7+,8-,9+,10-,11-,12+/m1/s1
InChIKeyILLZAAKBNPACJI-GOPJDATISA-N
MW324.28 g/mol
LogP-4.51
Rot. Bonds7

About (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal

(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal (PubChem CID 25090753) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal
PubChem CID25090753
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2/t4-,5+,6+,7+,8-,9+,10-,11-,12+/m1/s1
InChIKeyILLZAAKBNPACJI-GOPJDATISA-N
XLogP-4.51
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 5-4.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal with MolForge

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Related Compounds

2,4,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 4186181
(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 165358386
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
CID 165357004
3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexanal
CID 13048780
CID 131869012
CID 131869012
(2R,3S,4S,5R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexanal
CID 121434235
(2R,3S,4R)-2,4,5-trihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 172864276
(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanal
CID 171714337
(2R,3R,4R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxypentanal
CID 87104355
cyclohexane-1,2,3,4,5,6-hexol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 88608048
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
(2S,3R,4R)-3,4,5-trihydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 87346003

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal (CID 25090753) is (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal is O=C[C@H](O)[C@@H](O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal?
The InChIKey is ILLZAAKBNPACJI-GOPJDATISA-N. The full InChI is InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2/t4-,5+,6+,7+,8-,9+,10-,11-,12+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal?
(2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal has a molecular weight of 324.28 g/mol, XLogP of -4.51, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 25090753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).