(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal

C9H18O6 — CID 135149067

IUPAC(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
SMILESCC(C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C9H18O6/c1-5(2)15-9(7(13)4-11)8(14)6(12)3-10/h4-10,12-14H,3H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyKQHLNKVAQTWFMO-BZNPZCIMSA-N
MW222.24 g/mol
LogP-1.95
Rot. Bonds7

About (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal (PubChem CID 135149067) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
PubChem CID135149067
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
SMILESCC(C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C9H18O6/c1-5(2)15-9(7(13)4-11)8(14)6(12)3-10/h4-10,12-14H,3H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyKQHLNKVAQTWFMO-BZNPZCIMSA-N
XLogP-1.95
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
(2R,3S,4S,5R)-3-azidooxy-2,4,5,6-tetrahydroxyhexanal
CID 87504241
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87725092

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal (CID 135149067) is (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal is CC(C)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal?
The InChIKey is KQHLNKVAQTWFMO-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H18O6/c1-5(2)15-9(7(13)4-11)8(14)6(12)3-10/h4-10,12-14H,3H2,1-2H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal?
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal has a molecular weight of 222.24 g/mol, XLogP of -1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal is sourced from PubChem (CID 135149067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).