[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate

C18H20O10 — CID 59731280

IUPAC[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C=O)cc2O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H20O10/c1-9(20)24-8-15-16(25-10(2)21)17(26-11(3)22)18(28-15)27-14-5-4-12(7-19)6-13(14)23/h4-7,15-18,23H,8H2,1-3H3
InChIKeyMGKNOGLBGPSXSB-UHFFFAOYSA-N
MW396.35 g/mol
LogP0.73
Rot. Bonds7

About [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate (PubChem CID 59731280) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
PubChem CID59731280
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Name[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C=O)cc2O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H20O10/c1-9(20)24-8-15-16(25-10(2)21)17(26-11(3)22)18(28-15)27-14-5-4-12(7-19)6-13(14)23/h4-7,15-18,23H,8H2,1-3H3
InChIKeyMGKNOGLBGPSXSB-UHFFFAOYSA-N
XLogP0.73
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium
CID 140721781
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 45270075
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
CID 134392338
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate (CID 59731280) is [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(C=O)cc2O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate?
The InChIKey is MGKNOGLBGPSXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O10/c1-9(20)24-8-15-16(25-10(2)21)17(26-11(3)22)18(28-15)27-14-5-4-12(7-19)6-13(14)23/h4-7,15-18,23H,8H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate has a molecular weight of 396.35 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 59731280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).