1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone

C41H57FO8S — CID 173460297

IUPAC1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone
SMILESCCCCCO[C@@H]1[C@@H](CO)OC(OC2=C(C)C(=Cc3ccc(S(C)=O)cc3)c3ccc(F)cc32)[C@H](OCCCCC)[C@]1(OCCCCC)C(C)=O
InChIInChI=1S/C41H57FO8S/c1-7-10-13-22-46-38-36(27-43)49-40(39(47-23-14-11-8-2)41(38,29(5)44)48-24-15-12-9-3)50-37-28(4)34(33-21-18-31(42)26-35(33)37)25-30-16-19-32(20-17-30)51(6)45/h16-21,25-26,36,38-40,43H,7-15,22-24,27H2,1-6H3/t36-,38-,39+,40?,41+,51?/m1/s1
InChIKeyXZDLIYZODSYHIU-LABKWQAWSA-N
MW728.96 g/mol
LogP8.27
Rot. Bonds21

About 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone

1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone (PubChem CID 173460297) has the molecular formula C41H57FO8S and a molecular weight of 728.96 g/mol. Its IUPAC name is 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone
PubChem CID173460297
Molecular FormulaC41H57FO8S
Molecular Weight728.96 g/mol
Exact Mass728.38
IUPAC Name1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone
SMILESCCCCCO[C@@H]1[C@@H](CO)OC(OC2=C(C)C(=Cc3ccc(S(C)=O)cc3)c3ccc(F)cc32)[C@H](OCCCCC)[C@]1(OCCCCC)C(C)=O
InChIInChI=1S/C41H57FO8S/c1-7-10-13-22-46-38-36(27-43)49-40(39(47-23-14-11-8-2)41(38,29(5)44)48-24-15-12-9-3)50-37-28(4)34(33-21-18-31(42)26-35(33)37)25-30-16-19-32(20-17-30)51(6)45/h16-21,25-26,36,38-40,43H,7-15,22-24,27H2,1-6H3/t36-,38-,39+,40?,41+,51?/m1/s1
InChIKeyXZDLIYZODSYHIU-LABKWQAWSA-N
XLogP8.27
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone?
The IUPAC name of 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone (CID 173460297) is 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone?
The canonical SMILES for 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone is CCCCCO[C@@H]1[C@@H](CO)OC(OC2=C(C)C(=Cc3ccc(S(C)=O)cc3)c3ccc(F)cc32)[C@H](OCCCCC)[C@]1(OCCCCC)C(C)=O.
What is the InChIKey of 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone?
The InChIKey is XZDLIYZODSYHIU-LABKWQAWSA-N. The full InChI is InChI=1S/C41H57FO8S/c1-7-10-13-22-46-38-36(27-43)49-40(39(47-23-14-11-8-2)41(38,29(5)44)48-24-15-12-9-3)50-37-28(4)34(33-21-18-31(42)26-35(33)37)25-30-16-19-32(20-17-30)51(6)45/h16-21,25-26,36,38-40,43H,7-15,22-24,27H2,1-6H3/t36-,38-,39+,40?,41+,51?/m1/s1.
What are the key properties of 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone?
1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone has a molecular weight of 728.96 g/mol, XLogP of 8.27, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R,6R)-2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]oxy-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-4-yl]ethanone is sourced from PubChem (CID 173460297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).