[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate

C12H22O7 — CID 10731273

IUPAC[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate
SMILESCOC[C@@H](OC)[C@H](C=O)[C@H](OC)C(OC)OC(C)=O
InChIInChI=1S/C12H22O7/c1-8(14)19-12(18-5)11(17-4)9(6-13)10(16-3)7-15-2/h6,9-12H,7H2,1-5H3/t9-,10+,11-,12?/m0/s1
InChIKeyYZKWOYCRFITDJC-PSIUFMSWSA-N
MW278.30 g/mol
LogP0.01
Rot. Bonds10

About [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate

[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate (PubChem CID 10731273) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate
PubChem CID10731273
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate
SMILESCOC[C@@H](OC)[C@H](C=O)[C@H](OC)C(OC)OC(C)=O
InChIInChI=1S/C12H22O7/c1-8(14)19-12(18-5)11(17-4)9(6-13)10(16-3)7-15-2/h6,9-12H,7H2,1-5H3/t9-,10+,11-,12?/m0/s1
InChIKeyYZKWOYCRFITDJC-PSIUFMSWSA-N
XLogP0.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate?
The IUPAC name of [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate (CID 10731273) is [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate.
What is the SMILES notation for [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate?
The canonical SMILES for [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate is COC[C@@H](OC)[C@H](C=O)[C@H](OC)C(OC)OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate?
The InChIKey is YZKWOYCRFITDJC-PSIUFMSWSA-N. The full InChI is InChI=1S/C12H22O7/c1-8(14)19-12(18-5)11(17-4)9(6-13)10(16-3)7-15-2/h6,9-12H,7H2,1-5H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate?
[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate has a molecular weight of 278.30 g/mol, XLogP of 0.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate is sourced from PubChem (CID 10731273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).