[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate

C20H22O8 — CID 101058357

IUPAC[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)Cc1ccc(C(=O)C(=O)c2ccc(C[C@H](C)OC(C)=O)o2)o1
InChIInChI=1S/C20H22O8/c1-11(25-13(3)21)9-15-5-7-17(27-15)19(23)20(24)18-8-6-16(28-18)10-12(2)26-14(4)22/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyICWNPXXASWKNGV-RYUDHWBXSA-N
MW390.39 g/mol
LogP2.93
Rot. Bonds9

About [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate

[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate (PubChem CID 101058357) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate
PubChem CID101058357
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)Cc1ccc(C(=O)C(=O)c2ccc(C[C@H](C)OC(C)=O)o2)o1
InChIInChI=1S/C20H22O8/c1-11(25-13(3)21)9-15-5-7-17(27-15)19(23)20(24)18-8-6-16(28-18)10-12(2)26-14(4)22/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyICWNPXXASWKNGV-RYUDHWBXSA-N
XLogP2.93
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
2,3-bis[(2S)-2-acetyloxypropyl]terephthalic acid
CID 67861749
2-[5-(methoxymethyl)furan-2-yl]-2-oxoacetyl chloride
CID 45080964
4-(5-ethylfuran-2-yl)-3-propan-2-ylpent-3-en-2-one
CID 123170386
5-[(2-methoxypropylamino)methyl]furan-2-carboxylic acid
CID 102696456
4-[4-(4-acetylphenyl)phenyl]butan-2-yl acetate
CID 21468304
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
5-(methoxymethyl)furan-2-carbonyl chloride
CID 45081463
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
[3-amino-1-(4-hydroxyphenyl)butan-2-yl] acetate
CID 66681002
2,3-dihydroxy-1-[5-(hydroxymethyl)furan-2-yl]butan-1-one
CID 123406498
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate (CID 101058357) is [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate is CC(=O)O[C@@H](C)Cc1ccc(C(=O)C(=O)c2ccc(C[C@H](C)OC(C)=O)o2)o1.
What is the InChIKey of [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate?
The InChIKey is ICWNPXXASWKNGV-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H22O8/c1-11(25-13(3)21)9-15-5-7-17(27-15)19(23)20(24)18-8-6-16(28-18)10-12(2)26-14(4)22/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate?
[(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate has a molecular weight of 390.39 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-[2-[5-[(2S)-2-acetyloxypropyl]furan-2-yl]-2-oxoacetyl]furan-2-yl]propan-2-yl] acetate is sourced from PubChem (CID 101058357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).