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

C14H28O7 — CID 163039823

IUPAC(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C14H28O7/c1-4-8(14(2,3)19)5-6-20-13-12(18)11(17)10(16)9(7-15)21-13/h8-13,15-19H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-/m1/s1
InChIKeyRPOFRRIWKBGKCV-JOLBHGKHSA-N
MW308.37 g/mol
LogP-1.01
Rot. Bonds7

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

(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163039823) has the molecular formula C14H28O7 and a molecular weight of 308.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163039823
Molecular FormulaC14H28O7
Molecular Weight308.37 g/mol
Exact Mass308.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C14H28O7/c1-4-8(14(2,3)19)5-6-20-13-12(18)11(17)10(16)9(7-15)21-13/h8-13,15-19H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-/m1/s1
InChIKeyRPOFRRIWKBGKCV-JOLBHGKHSA-N
XLogP-1.01
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163039823) is (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[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-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RPOFRRIWKBGKCV-JOLBHGKHSA-N. The full InChI is InChI=1S/C14H28O7/c1-4-8(14(2,3)19)5-6-20-13-12(18)11(17)10(16)9(7-15)21-13/h8-13,15-19H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 308.37 g/mol, XLogP of -1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163039823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).