6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

C12H22O6 — CID 178052000

IUPAC6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESCC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H22O6/c1-8(14)4-2-3-5-17-11-6-9(15)12(16)10(7-13)18-11/h9-13,15-16H,2-7H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyFKROORHQFPKLAF-DDHJBXDOSA-N
MW262.30 g/mol
LogP-0.41
Rot. Bonds7

About 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (PubChem CID 178052000) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.

Molecular Properties

Compound Name6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
PubChem CID178052000
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESCC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H22O6/c1-8(14)4-2-3-5-17-11-6-9(15)12(16)10(7-13)18-11/h9-13,15-16H,2-7H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyFKROORHQFPKLAF-DDHJBXDOSA-N
XLogP-0.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 172627567
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
6-(6-aminohexoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 123961966
2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310
2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid
CID 56931257
4-[2-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentanamide
CID 126510691
(2S)-2,6-bis[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[(2S)-6-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-[[6-(2-hydroxyethylamino)-6-oxohexyl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 170108773
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The IUPAC name of 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (CID 178052000) is 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.
What is the SMILES notation for 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The canonical SMILES for 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is CC(=O)CCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The InChIKey is FKROORHQFPKLAF-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H22O6/c1-8(14)4-2-3-5-17-11-6-9(15)12(16)10(7-13)18-11/h9-13,15-16H,2-7H2,1H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one has a molecular weight of 262.30 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 178052000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).