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

C24H30O6 — CID 71110553

IUPAC(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1
InChIInChI=1S/C24H30O6/c1-2-29-17-8-6-14(7-9-17)10-15-11-16-4-3-5-18(16)19(12-15)24-23(28)22(27)21(26)20(13-25)30-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyBJTWZDIWFBFQEH-SJSRKZJXSA-N
MW414.50 g/mol
LogP1.68
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110553) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)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-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110553
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1
InChIInChI=1S/C24H30O6/c1-2-29-17-8-6-14(7-9-17)10-15-11-16-4-3-5-18(16)19(12-15)24-23(28)22(27)21(26)20(13-25)30-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyBJTWZDIWFBFQEH-SJSRKZJXSA-N
XLogP1.68
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)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-[6-[(4-ethoxyphenyl)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-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110553) is (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)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-[6-[(4-ethoxyphenyl)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-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BJTWZDIWFBFQEH-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H30O6/c1-2-29-17-8-6-14(7-9-17)10-15-11-16-4-3-5-18(16)19(12-15)24-23(28)22(27)21(26)20(13-25)30-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 414.50 g/mol, XLogP of 1.68, 6 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-[6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).