(2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H27FO6 — CID 71078428

IUPAC(2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2F)CCC3)cc1
InChIInChI=1S/C23H27FO6/c1-29-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(28)21(27)20(26)18(11-25)30-23/h5-8,10,18,20-23,25-28H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyVZQCRKNHJVTEBD-IFPLKCGESA-N
MW418.46 g/mol
LogP1.43
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078428) has the molecular formula C23H27FO6 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078428
Molecular FormulaC23H27FO6
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2F)CCC3)cc1
InChIInChI=1S/C23H27FO6/c1-29-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(28)21(27)20(26)18(11-25)30-23/h5-8,10,18,20-23,25-28H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyVZQCRKNHJVTEBD-IFPLKCGESA-N
XLogP1.43
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078428) is (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2F)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VZQCRKNHJVTEBD-IFPLKCGESA-N. The full InChI is InChI=1S/C23H27FO6/c1-29-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(28)21(27)20(26)18(11-25)30-23/h5-8,10,18,20-23,25-28H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 418.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-fluoro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).