(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H31BrO6 — CID 85473269

IUPAC(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-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)CCCC3)cc1
InChIInChI=1S/C25H31BrO6/c1-2-31-16-9-7-14(8-10-16)11-15-12-19(17-5-3-4-6-18(17)21(15)26)25-24(30)23(29)22(28)20(13-27)32-25/h7-10,12,20,22-25,27-30H,2-6,11,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1
InChIKeySAAWITIIVXKHCQ-HFBCXCLPSA-N
MW507.42 g/mol
LogP2.83
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85473269) has the molecular formula C25H31BrO6 and a molecular weight of 507.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85473269
Molecular FormulaC25H31BrO6
Molecular Weight507.42 g/mol
Exact Mass506.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-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)CCCC3)cc1
InChIInChI=1S/C25H31BrO6/c1-2-31-16-9-7-14(8-10-16)11-15-12-19(17-5-3-4-6-18(17)21(15)26)25-24(30)23(29)22(28)20(13-27)32-25/h7-10,12,20,22-25,27-30H,2-6,11,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1
InChIKeySAAWITIIVXKHCQ-HFBCXCLPSA-N
XLogP2.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

6-Bromo-2-naphthalenyl beta-D-galactopyranoside
CID 84995
(2S,3R,4R,5S,6R)-2-(7-Bromo-6-(4-methoxybenzyl)-2,3-dihydro-1H-inden-4-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 71078475
(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 54583110
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 71076822
(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
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473268
6-Bromo-2-naphthalenyl beta-D-glucopyranoside
CID 84983
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol
CID 54580768
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol
CID 54580792
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol
CID 54582741
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol
CID 54582776
6-Bromo-2-naphthyl alpha-D-mannopyranoside
CID 119836

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85473269) is (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-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)CCCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SAAWITIIVXKHCQ-HFBCXCLPSA-N. The full InChI is InChI=1S/C25H31BrO6/c1-2-31-16-9-7-14(8-10-16)11-15-12-19(17-5-3-4-6-18(17)21(15)26)25-24(30)23(29)22(28)20(13-27)32-25/h7-10,12,20,22-25,27-30H,2-6,11,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 507.42 g/mol, XLogP of 2.83, 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-[4-bromo-3-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85473269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).