[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

C38H37F3O9S — CID 88623175

IUPAC[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
SMILESCCCc1c(OCCCC=CC=C[C@@H](c2c(OC(=O)OC)oc3c(c2=O)=CCC(=S)C=3)[C@@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C38H37F3O9S/c1-4-11-27-30(18-17-26(22(2)42)34(27)44)48-19-9-7-5-6-8-14-29(33(43)23-12-10-13-24(20-23)38(39,40)41)32-35(45)28-16-15-25(51)21-31(28)49-36(32)50-37(46)47-3/h5-6,8,10,12-14,16-18,20-21,29,33,43-44H,4,7,9,11,15,19H2,1-3H3/t29-,33-/m0/s1
InChIKeyXIASAMQKCZTPPE-ZQAZVOLISA-N
MW726.77 g/mol
LogP6.79
Rot. Bonds14

About [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

[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 (PubChem CID 88623175) has the molecular formula C38H37F3O9S and a molecular weight of 726.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88623175
Molecular FormulaC38H37F3O9S
Molecular Weight726.77 g/mol
Exact Mass726.21
IUPAC Name[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
SMILESCCCc1c(OCCCC=CC=C[C@@H](c2c(OC(=O)OC)oc3c(c2=O)=CCC(=S)C=3)[C@@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C38H37F3O9S/c1-4-11-27-30(18-17-26(22(2)42)34(27)44)48-19-9-7-5-6-8-14-29(33(43)23-12-10-13-24(20-23)38(39,40)41)32-35(45)28-16-15-25(51)21-31(28)49-36(32)50-37(46)47-3/h5-6,8,10,12-14,16-18,20-21,29,33,43-44H,4,7,9,11,15,19H2,1-3H3/t29-,33-/m0/s1
InChIKeyXIASAMQKCZTPPE-ZQAZVOLISA-N
XLogP6.79
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCc1c(OCCCC=CC=C[C@@H](c2c(OC(=O)OC)oc3c(c2=O)=CCC(=S)C=3)[C@@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O.
What is the InChIKey of [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?
The InChIKey is XIASAMQKCZTPPE-ZQAZVOLISA-N. The full InChI is InChI=1S/C38H37F3O9S/c1-4-11-27-30(18-17-26(22(2)42)34(27)44)48-19-9-7-5-6-8-14-29(33(43)23-12-10-13-24(20-23)38(39,40)41)32-35(45)28-16-15-25(51)21-31(28)49-36(32)50-37(46)47-3/h5-6,8,10,12-14,16-18,20-21,29,33,43-44H,4,7,9,11,15,19H2,1-3H3/t29-,33-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 726.77 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88623175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).