[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate

C26H28O12S — CID 21045300

IUPAC[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCOc1ccc(C(=O)c2sccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C26H28O12S/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)26(38-20)37-19-10-11-39-25(19)21(31)17-6-8-18(32-5)9-7-17/h6-11,20,22-24,26H,12H2,1-5H3
InChIKeyNHELDRUPAZJFBS-UHFFFAOYSA-N
MW564.57 g/mol
LogP2.45
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 21045300) has the molecular formula C26H28O12S and a molecular weight of 564.57 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID21045300
Molecular FormulaC26H28O12S
Molecular Weight564.57 g/mol
Exact Mass564.13
IUPAC Name[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCOc1ccc(C(=O)c2sccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C26H28O12S/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)26(38-20)37-19-10-11-39-25(19)21(31)17-6-8-18(32-5)9-7-17/h6-11,20,22-24,26H,12H2,1-5H3
InChIKeyNHELDRUPAZJFBS-UHFFFAOYSA-N
XLogP2.45
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate
CID 142849681
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate (CID 21045300) is [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(C(=O)c2sccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is NHELDRUPAZJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O12S/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)26(38-20)37-19-10-11-39-25(19)21(31)17-6-8-18(32-5)9-7-17/h6-11,20,22-24,26H,12H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 564.57 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 21045300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).