2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one

C12H20O11 — CID 90944426

IUPAC2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one
SMILESO=C1C(C(O)CO)OC(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H20O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9-18,20H,1-2H2
InChIKeyPHAQSBXXMQHNDO-UHFFFAOYSA-N
MW340.28 g/mol
LogP-5.19
Rot. Bonds5

About 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one

2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one (PubChem CID 90944426) has the molecular formula C12H20O11 and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one
PubChem CID90944426
Molecular FormulaC12H20O11
Molecular Weight340.28 g/mol
Exact Mass340.10
IUPAC Name2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one
SMILESO=C1C(C(O)CO)OC(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H20O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9-18,20H,1-2H2
InChIKeyPHAQSBXXMQHNDO-UHFFFAOYSA-N
XLogP-5.19
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500340.28
LogP ≤ 5-5.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-olate
CID 59844550
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 54713602
2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 70821427
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-3-olate
CID 142364364
(2R,3R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-one
CID 3082234

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one (CID 90944426) is 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one is O=C1C(C(O)CO)OC(O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one?
The InChIKey is PHAQSBXXMQHNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9-18,20H,1-2H2.
What are the key properties of 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one?
2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one has a molecular weight of 340.28 g/mol, XLogP of -5.19, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one is sourced from PubChem (CID 90944426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).