(3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde

C12H18O6 — CID 89412895

IUPAC(3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde
SMILESCO[C@H]1[C@H](C=O)C(C=O)OC(CC(C)=O)[C@@H]1OC
InChIInChI=1S/C12H18O6/c1-7(15)4-9-12(17-3)11(16-2)8(5-13)10(6-14)18-9/h5-6,8-12H,4H2,1-3H3/t8-,9?,10?,11+,12+/m1/s1
InChIKeyAQAHZQZDBFEZKG-AMFGXWJMSA-N
MW258.27 g/mol
LogP-0.22
Rot. Bonds6

About (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde

(3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde (PubChem CID 89412895) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde.

Molecular Properties

Compound Name(3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde
PubChem CID89412895
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde
SMILESCO[C@H]1[C@H](C=O)C(C=O)OC(CC(C)=O)[C@@H]1OC
InChIInChI=1S/C12H18O6/c1-7(15)4-9-12(17-3)11(16-2)8(5-13)10(6-14)18-9/h5-6,8-12H,4H2,1-3H3/t8-,9?,10?,11+,12+/m1/s1
InChIKeyAQAHZQZDBFEZKG-AMFGXWJMSA-N
XLogP-0.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde?
The IUPAC name of (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde (CID 89412895) is (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde.
What is the SMILES notation for (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde?
The canonical SMILES for (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde is CO[C@H]1[C@H](C=O)C(C=O)OC(CC(C)=O)[C@@H]1OC.
What is the InChIKey of (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde?
The InChIKey is AQAHZQZDBFEZKG-AMFGXWJMSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(15)4-9-12(17-3)11(16-2)8(5-13)10(6-14)18-9/h5-6,8-12H,4H2,1-3H3/t8-,9?,10?,11+,12+/m1/s1.
What are the key properties of (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde?
(3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde has a molecular weight of 258.27 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4,5-dimethoxy-6-(2-oxopropyl)oxane-2,3-dicarbaldehyde is sourced from PubChem (CID 89412895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).