methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate

C35H34O12S — CID 88525082

IUPACmethyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate
SMILESCCCc1c(OCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)[C@H](O)c2coc(C(=O)OC)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C35H34O12S/c1-4-9-25-27(14-13-23(20(2)36)33(25)39)44-15-8-6-5-7-10-30(32(38)21-16-29(45-19-21)34(40)43-3)48-22-11-12-24-26(37)18-31(47-35(41)42)46-28(24)17-22/h5-7,10-14,16-19,30,32,38-39H,4,8-9,15H2,1-3H3,(H,41,42)/b6-5-,10-7+/t30-,32+/m0/s1
InChIKeyTTXFCEFGXLUABH-BBJUSCHNSA-N
MW678.71 g/mol
LogP6.87
Rot. Bonds15

About methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate

methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate (PubChem CID 88525082) has the molecular formula C35H34O12S and a molecular weight of 678.71 g/mol. Its IUPAC name is methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate
PubChem CID88525082
Molecular FormulaC35H34O12S
Molecular Weight678.71 g/mol
Exact Mass678.18
IUPAC Namemethyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate
SMILESCCCc1c(OCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)[C@H](O)c2coc(C(=O)OC)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C35H34O12S/c1-4-9-25-27(14-13-23(20(2)36)33(25)39)44-15-8-6-5-7-10-30(32(38)21-16-29(45-19-21)34(40)43-3)48-22-11-12-24-26(37)18-31(47-35(41)42)46-28(24)17-22/h5-7,10-14,16-19,30,32,38-39H,4,8-9,15H2,1-3H3,(H,41,42)/b6-5-,10-7+/t30-,32+/m0/s1
InChIKeyTTXFCEFGXLUABH-BBJUSCHNSA-N
XLogP6.87
TPSA182.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.71
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
CID 88525610
[7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
CID 88525601
[7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
CID 88525607
[7-[(3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[4-(trifluoromethyl)thiophen-2-yl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
CID 88525078
7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 57256248
sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 20839270
7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 57263632
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035
[3-[(1R,2S)-9-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]nona-3,5-dien-2-yl]-4-oxo-7-sulfanylidene-6H-chromen-2-yl] methyl carbonate
CID 88623175
3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
CID 54239031
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one
CID 10413131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate?
The IUPAC name of methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate (CID 88525082) is methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate.
What is the SMILES notation for methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate?
The canonical SMILES for methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate is CCCc1c(OCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)[C@H](O)c2coc(C(=O)OC)c2)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate?
The InChIKey is TTXFCEFGXLUABH-BBJUSCHNSA-N. The full InChI is InChI=1S/C35H34O12S/c1-4-9-25-27(14-13-23(20(2)36)33(25)39)44-15-8-6-5-7-10-30(32(38)21-16-29(45-19-21)34(40)43-3)48-22-11-12-24-26(37)18-31(47-35(41)42)46-28(24)17-22/h5-7,10-14,16-19,30,32,38-39H,4,8-9,15H2,1-3H3,(H,41,42)/b6-5-,10-7+/t30-,32+/m0/s1.
What are the key properties of methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate?
methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate has a molecular weight of 678.71 g/mol, XLogP of 6.87, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S,3E,5Z)-8-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-(2-carboxyoxy-4-oxochromen-7-yl)sulfanyl-1-hydroxyocta-3,5-dienyl]furan-2-carboxylate is sourced from PubChem (CID 88525082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).