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

C14H22O6 — CID 89412905

IUPAC(3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde
SMILESCO[C@H]1[C@H](C=O)C(C=O)OC(CC(=O)C(C)C)[C@@H]1OC
InChIInChI=1S/C14H22O6/c1-8(2)10(17)5-11-14(19-4)13(18-3)9(6-15)12(7-16)20-11/h6-9,11-14H,5H2,1-4H3/t9-,11?,12?,13+,14+/m1/s1
InChIKeyZFIXZEBQXNKEJM-POBVMZDQSA-N
MW286.32 g/mol
LogP0.41
Rot. Bonds7

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

(3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde (PubChem CID 89412905) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde.

Molecular Properties

Compound Name(3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde
PubChem CID89412905
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde
SMILESCO[C@H]1[C@H](C=O)C(C=O)OC(CC(=O)C(C)C)[C@@H]1OC
InChIInChI=1S/C14H22O6/c1-8(2)10(17)5-11-14(19-4)13(18-3)9(6-15)12(7-16)20-11/h6-9,11-14H,5H2,1-4H3/t9-,11?,12?,13+,14+/m1/s1
InChIKeyZFIXZEBQXNKEJM-POBVMZDQSA-N
XLogP0.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.41
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-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde?
The IUPAC name of (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde (CID 89412905) is (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde.
What is the SMILES notation for (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde?
The canonical SMILES for (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde is CO[C@H]1[C@H](C=O)C(C=O)OC(CC(=O)C(C)C)[C@@H]1OC.
What is the InChIKey of (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde?
The InChIKey is ZFIXZEBQXNKEJM-POBVMZDQSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(2)10(17)5-11-14(19-4)13(18-3)9(6-15)12(7-16)20-11/h6-9,11-14H,5H2,1-4H3/t9-,11?,12?,13+,14+/m1/s1.
What are the key properties of (3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde?
(3S,4S,5S)-4,5-dimethoxy-6-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde has a molecular weight of 286.32 g/mol, XLogP of 0.41, 7 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-(3-methyl-2-oxobutyl)oxane-2,3-dicarbaldehyde is sourced from PubChem (CID 89412905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).