(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C17H26O8 — CID 102354424

IUPAC(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C17H26O8/c1-9(3-4-10-5-6-11(19)12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,9,13-22H,3-4,8H2,1-2H3/t9-,13-,14-,15+,16-,17-/m1/s1
InChIKeyQRKBNUVFVBRLLQ-HMFLIZJESA-N
MW358.39 g/mol
LogP-0.46
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102354424) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102354424
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C17H26O8/c1-9(3-4-10-5-6-11(19)12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,9,13-22H,3-4,8H2,1-2H3/t9-,13-,14-,15+,16-,17-/m1/s1
InChIKeyQRKBNUVFVBRLLQ-HMFLIZJESA-N
XLogP-0.46
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91302035
(2R,3S,4S,5R,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124934378
(2R,3R,4S,5S,6R)-2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24835892
2-[3-hydroxy-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85446955
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162996724
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867745
(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867744

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102354424) is (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QRKBNUVFVBRLLQ-HMFLIZJESA-N. The full InChI is InChI=1S/C17H26O8/c1-9(3-4-10-5-6-11(19)12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,9,13-22H,3-4,8H2,1-2H3/t9-,13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 358.39 g/mol, XLogP of -0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102354424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).