(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C23H29BrO6 — CID 163770687

IUPAC(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@]3(OC)OC(CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)cc2C)cc1
InChIInChI=1S/C23H29BrO6/c1-4-14-5-7-15(8-6-14)10-16-11-17(18(24)9-13(16)2)23(29-3)22(28)21(27)20(26)19(12-25)30-23/h5-9,11,19-22,25-28H,4,10,12H2,1-3H3/t19?,20-,21+,22-,23+/m1/s1
InChIKeyMGDOLNJGJLUCHD-NQNKTMCVSA-N
MW481.38 g/mol
LogP2.18
Rot. Bonds6

About (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 163770687) has the molecular formula C23H29BrO6 and a molecular weight of 481.38 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID163770687
Molecular FormulaC23H29BrO6
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC Name(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@]3(OC)OC(CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)cc2C)cc1
InChIInChI=1S/C23H29BrO6/c1-4-14-5-7-15(8-6-14)10-16-11-17(18(24)9-13(16)2)23(29-3)22(28)21(27)20(26)19(12-25)30-23/h5-9,11,19-22,25-28H,4,10,12H2,1-3H3/t19?,20-,21+,22-,23+/m1/s1
InChIKeyMGDOLNJGJLUCHD-NQNKTMCVSA-N
XLogP2.18
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 69260202
2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 163534176
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 68792803
2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 77178969
6-(hydroxymethyl)-2-methoxy-2-(4-methylphenyl)oxane-3,4,5-triol
CID 59847082
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 25025209
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 86656438
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351
5-ethoxy-2-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739474
(5R,6S,7S)-3a-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
CID 154632673

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 163770687) is (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CCc1ccc(Cc2cc([C@]3(OC)OC(CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)cc2C)cc1.
What is the InChIKey of (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is MGDOLNJGJLUCHD-NQNKTMCVSA-N. The full InChI is InChI=1S/C23H29BrO6/c1-4-14-5-7-15(8-6-14)10-16-11-17(18(24)9-13(16)2)23(29-3)22(28)21(27)20(26)19(12-25)30-23/h5-9,11,19-22,25-28H,4,10,12H2,1-3H3/t19?,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 481.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 163770687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).