(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

C25H31BrO5 — CID 85473268

IUPAC(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
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCCC3)cc1
InChIInChI=1S/C25H31BrO5/c1-2-14-7-9-15(10-8-14)11-16-12-19(17-5-3-4-6-18(17)21(16)26)25-24(30)23(29)22(28)20(13-27)31-25/h7-10,12,20,22-25,27-30H,2-6,11,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1
InChIKeyOHSWMISFXDOVAL-HFBCXCLPSA-N
MW491.42 g/mol
LogP3.00
Rot. Bonds5

About (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

(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 (PubChem CID 85473268) has the molecular formula C25H31BrO5 and a molecular weight of 491.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID85473268
Molecular FormulaC25H31BrO5
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Name(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
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCCC3)cc1
InChIInChI=1S/C25H31BrO5/c1-2-14-7-9-15(10-8-14)11-16-12-19(17-5-3-4-6-18(17)21(16)26)25-24(30)23(29)22(28)20(13-27)31-25/h7-10,12,20,22-25,27-30H,2-6,11,13H2,1H3/t20-,22-,23+,24-,25+/m1/s1
InChIKeyOHSWMISFXDOVAL-HFBCXCLPSA-N
XLogP3.00
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078421
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473013
(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
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
(2R,3S,4S,5S,6R)-2-[(S)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 178304273
(2S,3R,4R,5S,6S)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 58587520
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethynylphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58621926
[[2-Bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87832376
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-3,4,5-triol
CID 137385823
(2R,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148160767
(2R,4S,5S)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155768060
(2R,3S,4S,5S,6R)-2-[[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169742703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(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-ethylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OHSWMISFXDOVAL-HFBCXCLPSA-N. The full InChI is InChI=1S/C25H31BrO5/c1-2-14-7-9-15(10-8-14)11-16-12-19(17-5-3-4-6-18(17)21(16)26)25-24(30)23(29)22(28)20(13-27)31-25/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-ethylphenyl)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-ethylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 491.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 85473268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).