ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate

C29H36O11S — CID 142849681

IUPACethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC.COc1ccc(/C=C/c2sccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C27H30O11S.C2H6/c1-15(28)33-14-22-24(34-16(2)29)25(35-17(3)30)26(36-18(4)31)27(38-22)37-21-12-13-39-23(21)11-8-19-6-9-20(32-5)10-7-19;1-2/h6-13,22,24-27H,14H2,1-5H3;1-2H3/b11-8+;
InChIKeyYZOIDUNJQNKDCB-YGCVIUNWSA-N
MW592.66 g/mol
LogP4.42
Rot. Bonds10

About ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate

ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 142849681) has the molecular formula C29H36O11S and a molecular weight of 592.66 g/mol. Its IUPAC name is ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID142849681
Molecular FormulaC29H36O11S
Molecular Weight592.66 g/mol
Exact Mass592.20
IUPAC Nameethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC.COc1ccc(/C=C/c2sccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C27H30O11S.C2H6/c1-15(28)33-14-22-24(34-16(2)29)25(35-17(3)30)26(36-18(4)31)27(38-22)37-21-12-13-39-23(21)11-8-19-6-9-20(32-5)10-7-19;1-2/h6-13,22,24-27H,14H2,1-5H3;1-2H3/b11-8+;
InChIKeyYZOIDUNJQNKDCB-YGCVIUNWSA-N
XLogP4.42
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate 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

[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate
CID 21045300
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(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-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(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
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(6-methoxynaphthalen-2-yl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712659

Frequently Asked Questions

What is the IUPAC name of ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate (CID 142849681) is ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate is CC.COc1ccc(/C=C/c2sccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is YZOIDUNJQNKDCB-YGCVIUNWSA-N. The full InChI is InChI=1S/C27H30O11S.C2H6/c1-15(28)33-14-22-24(34-16(2)29)25(35-17(3)30)26(36-18(4)31)27(38-22)37-21-12-13-39-23(21)11-8-19-6-9-20(32-5)10-7-19;1-2/h6-13,22,24-27H,14H2,1-5H3;1-2H3/b11-8+;.
What are the key properties of ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate?
ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 592.66 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 142849681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).