(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione

C12H20O8 — CID 141172391

IUPAC(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione
SMILES[2H]C(=O)[C@](C)(C(=O)COC)[C@@](O)(C(=O)COC)[C@H](O)CO
InChIInChI=1S/C12H20O8/c1-11(7-14,9(16)5-19-2)12(18,8(15)4-13)10(17)6-20-3/h7-8,13,15,18H,4-6H2,1-3H3/t8-,11-,12+/m1/s1/i7D
InChIKeyUITZWAAAVMYXAW-UDBJWPEWSA-N
MW293.29 g/mol
LogP-2.29
Rot. Bonds10

About (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione

(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione (PubChem CID 141172391) has the molecular formula C12H20O8 and a molecular weight of 293.29 g/mol. Its IUPAC name is (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione.

Molecular Properties

Compound Name(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione
PubChem CID141172391
Molecular FormulaC12H20O8
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione
SMILES[2H]C(=O)[C@](C)(C(=O)COC)[C@@](O)(C(=O)COC)[C@H](O)CO
InChIInChI=1S/C12H20O8/c1-11(7-14,9(16)5-19-2)12(18,8(15)4-13)10(17)6-20-3/h7-8,13,15,18H,4-6H2,1-3H3/t8-,11-,12+/m1/s1/i7D
InChIKeyUITZWAAAVMYXAW-UDBJWPEWSA-N
XLogP-2.29
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione?
The IUPAC name of (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione (CID 141172391) is (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione.
What is the SMILES notation for (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione?
The canonical SMILES for (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione is [2H]C(=O)[C@](C)(C(=O)COC)[C@@](O)(C(=O)COC)[C@H](O)CO.
What is the InChIKey of (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione?
The InChIKey is UITZWAAAVMYXAW-UDBJWPEWSA-N. The full InChI is InChI=1S/C12H20O8/c1-11(7-14,9(16)5-19-2)12(18,8(15)4-13)10(17)6-20-3/h7-8,13,15,18H,4-6H2,1-3H3/t8-,11-,12+/m1/s1/i7D.
What are the key properties of (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione?
(3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione has a molecular weight of 293.29 g/mol, XLogP of -2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-deuteriocarbonyl-4-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-1,6-dimethoxy-3-methylhexane-2,5-dione is sourced from PubChem (CID 141172391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).