(2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H28O8 — CID 11067294

IUPAC(2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](O)[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C14H28O8/c1-7(16)8(14(2,3)20)4-5-21-13-12(19)11(18)10(17)9(6-15)22-13/h7-13,15-20H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13+/m0/s1
InChIKeyAAJDHOXHRGMSLB-QCECGRHHSA-N
MW324.37 g/mol
LogP-2.04
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11067294) has the molecular formula C14H28O8 and a molecular weight of 324.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11067294
Molecular FormulaC14H28O8
Molecular Weight324.37 g/mol
Exact Mass324.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](O)[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C14H28O8/c1-7(16)8(14(2,3)20)4-5-21-13-12(19)11(18)10(17)9(6-15)22-13/h7-13,15-20H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13+/m0/s1
InChIKeyAAJDHOXHRGMSLB-QCECGRHHSA-N
XLogP-2.04
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11067294) is (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](O)[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AAJDHOXHRGMSLB-QCECGRHHSA-N. The full InChI is InChI=1S/C14H28O8/c1-7(16)8(14(2,3)20)4-5-21-13-12(19)11(18)10(17)9(6-15)22-13/h7-13,15-20H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 324.37 g/mol, XLogP of -2.04, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3S)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11067294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).