(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H25FO9S — CID 102399220

IUPAC(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=C(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-/t21-,22-,23+,24-,26+,37?/m0/s1
InChIKeyZGOXLKUBXKIPQX-AEHOTZTESA-N
MW532.54 g/mol
LogP1.72
Rot. Bonds6

About (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102399220) has the molecular formula C26H25FO9S and a molecular weight of 532.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102399220
Molecular FormulaC26H25FO9S
Molecular Weight532.54 g/mol
Exact Mass532.12
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=C(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-/t21-,22-,23+,24-,26+,37?/m0/s1
InChIKeyZGOXLKUBXKIPQX-AEHOTZTESA-N
XLogP1.72
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102399220) is (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=C(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZGOXLKUBXKIPQX-AEHOTZTESA-N. The full InChI is InChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-/t21-,22-,23+,24-,26+,37?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 532.54 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102399220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).