(2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol

C12H22O7 — CID 138512598

IUPAC(2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)[C@H](O[C@H]2C[C@@H](O)C[C@@H](CO)O2)CO1
InChIInChI=1S/C12H22O7/c13-4-8-3-10(16)11(6-17-8)19-12-2-7(15)1-9(5-14)18-12/h7-16H,1-6H2/t7-,8?,9-,10?,11+,12-/m0/s1
InChIKeyXWZOATAKMBEHAR-CAVCTYNVSA-N
MW278.30 g/mol
LogP-1.63
Rot. Bonds4

About (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol

(2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol (PubChem CID 138512598) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
PubChem CID138512598
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)[C@H](O[C@H]2C[C@@H](O)C[C@@H](CO)O2)CO1
InChIInChI=1S/C12H22O7/c13-4-8-3-10(16)11(6-17-8)19-12-2-7(15)1-9(5-14)18-12/h7-16H,1-6H2/t7-,8?,9-,10?,11+,12-/m0/s1
InChIKeyXWZOATAKMBEHAR-CAVCTYNVSA-N
XLogP-1.63
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol (CID 138512598) is (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol is OCC1CC(O)[C@H](O[C@H]2C[C@@H](O)C[C@@H](CO)O2)CO1.
What is the InChIKey of (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is XWZOATAKMBEHAR-CAVCTYNVSA-N. The full InChI is InChI=1S/C12H22O7/c13-4-8-3-10(16)11(6-17-8)19-12-2-7(15)1-9(5-14)18-12/h7-16H,1-6H2/t7-,8?,9-,10?,11+,12-/m0/s1.
What are the key properties of (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol?
(2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 278.30 g/mol, XLogP of -1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-[(3R,4S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 138512598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).