methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate

C22H26O12 — CID 3700096

IUPACmethyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C22H26O12/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16-8-6-15(7-9-16)21(27)28-5/h6-9,17-20,22H,10H2,1-5H3
InChIKeyGPHCGULNWCOPFC-UHFFFAOYSA-N
MW482.44 g/mol
LogP0.94
Rot. Bonds8

About methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate

methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 3700096) has the molecular formula C22H26O12 and a molecular weight of 482.44 g/mol. Its IUPAC name is methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
PubChem CID3700096
Molecular FormulaC22H26O12
Molecular Weight482.44 g/mol
Exact Mass482.14
IUPAC Namemethyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C22H26O12/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16-8-6-15(7-9-16)21(27)28-5/h6-9,17-20,22H,10H2,1-5H3
InChIKeyGPHCGULNWCOPFC-UHFFFAOYSA-N
XLogP0.94
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67111323
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 122587867
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate (CID 3700096) is methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate is COC(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is GPHCGULNWCOPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O12/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16-8-6-15(7-9-16)21(27)28-5/h6-9,17-20,22H,10H2,1-5H3.
What are the key properties of methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 482.44 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 3700096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).