(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal

C9H18O6 — CID 88673792

IUPAC(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal
SMILES[2H]C([2H])([2H])OC[C@@H](O)[C@@H](O)[C@H](OC)[C@H](C=O)OC([2H])([2H])[2H]
InChIInChI=1S/C9H18O6/c1-13-5-6(11)8(12)9(15-3)7(4-10)14-2/h4,6-9,11-12H,5H2,1-3H3/t6-,7+,8-,9-/m1/s1/i1D3,2D3
InChIKeyPWBXSZOZBWBLEW-KJXJZWGUSA-N
MW228.27 g/mol
LogP-1.42
Rot. Bonds10

About (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal

(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal (PubChem CID 88673792) has the molecular formula C9H18O6 and a molecular weight of 228.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal
PubChem CID88673792
Molecular FormulaC9H18O6
Molecular Weight228.27 g/mol
Exact Mass228.15
IUPAC Name(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal
SMILES[2H]C([2H])([2H])OC[C@@H](O)[C@@H](O)[C@H](OC)[C@H](C=O)OC([2H])([2H])[2H]
InChIInChI=1S/C9H18O6/c1-13-5-6(11)8(12)9(15-3)7(4-10)14-2/h4,6-9,11-12H,5H2,1-3H3/t6-,7+,8-,9-/m1/s1/i1D3,2D3
InChIKeyPWBXSZOZBWBLEW-KJXJZWGUSA-N
XLogP-1.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4R,5R)-4,5-dihydroxy-3,6-dimethoxy-1-oxohexan-2-yl]-N-methylacetamide
CID 54268515
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
(2R)-1-methoxy-3-(trideuteriomethoxy)propan-2-ol
CID 138753644
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
CID 162952592
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal
CID 14374465
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
CID 87895120

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal?
The IUPAC name of (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal (CID 88673792) is (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal.
What is the SMILES notation for (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal?
The canonical SMILES for (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal is [2H]C([2H])([2H])OC[C@@H](O)[C@@H](O)[C@H](OC)[C@H](C=O)OC([2H])([2H])[2H].
What is the InChIKey of (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal?
The InChIKey is PWBXSZOZBWBLEW-KJXJZWGUSA-N. The full InChI is InChI=1S/C9H18O6/c1-13-5-6(11)8(12)9(15-3)7(4-10)14-2/h4,6-9,11-12H,5H2,1-3H3/t6-,7+,8-,9-/m1/s1/i1D3,2D3.
What are the key properties of (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal?
(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal has a molecular weight of 228.27 g/mol, XLogP of -1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal is sourced from PubChem (CID 88673792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).