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

C24H29BrO6 — CID 71078177

IUPAC(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C24H29BrO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-18(16-4-3-5-17(16)20(14)25)24-23(29)22(28)21(27)19(12-26)31-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyHELMTEKXBFJGTB-ZXGKGEBGSA-N
MW493.39 g/mol
LogP2.44
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078177) has the molecular formula C24H29BrO6 and a molecular weight of 493.39 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-bromo-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-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078177
Molecular FormulaC24H29BrO6
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C24H29BrO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-18(16-4-3-5-17(16)20(14)25)24-23(29)22(28)21(27)19(12-26)31-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyHELMTEKXBFJGTB-ZXGKGEBGSA-N
XLogP2.44
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[7-bromo-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-[7-bromo-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-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078177) is (2S,3R,4R,5S,6R)-2-[7-bromo-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-[7-bromo-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-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HELMTEKXBFJGTB-ZXGKGEBGSA-N. The full InChI is InChI=1S/C24H29BrO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-18(16-4-3-5-17(16)20(14)25)24-23(29)22(28)21(27)19(12-26)31-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 493.39 g/mol, XLogP of 2.44, 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-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).