2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C12H24O11 — CID 71153395

IUPAC2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC(O)OC(COC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C12H24O11/c13-1-5(16)7(22-8(17)3-15)4-21-12-11(20)10(19)9(18)6(2-14)23-12/h5-20H,1-4H2
InChIKeyISUXIIZDMSSOIB-UHFFFAOYSA-N
MW344.31 g/mol
LogP-5.15
Rot. Bonds9

About 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71153395) has the molecular formula C12H24O11 and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71153395
Molecular FormulaC12H24O11
Molecular Weight344.31 g/mol
Exact Mass344.13
IUPAC Name2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC(O)OC(COC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C12H24O11/c13-1-5(16)7(22-8(17)3-15)4-21-12-11(20)10(19)9(18)6(2-14)23-12/h5-20H,1-4H2
InChIKeyISUXIIZDMSSOIB-UHFFFAOYSA-N
XLogP-5.15
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500344.31
LogP ≤ 5-5.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(3R,4R,5R)-6-[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 58587171
(2S,3R,4R,5R)-6-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 91853294
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(2R,3R,4R,5R)-3,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexane-1,2,4,5-tetrol
CID 91861684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71153395) is 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC(O)OC(COC1OC(CO)C(O)C(O)C1O)C(O)CO.
What is the InChIKey of 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ISUXIIZDMSSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O11/c13-1-5(16)7(22-8(17)3-15)4-21-12-11(20)10(19)9(18)6(2-14)23-12/h5-20H,1-4H2.
What are the key properties of 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 344.31 g/mol, XLogP of -5.15, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71153395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).