[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

C16H22O9 — CID 101499282

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
SMILESCC(CO)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22O9/c1-8(6-17)15(22)23-7-11-12(19)13(20)14(21)16(25-11)24-10-4-2-9(18)3-5-10/h2-5,8,11-14,16-21H,6-7H2,1H3/t8?,11-,12+,13+,14-,16-/m1/s1
InChIKeyDZJJSTJVZPRMCL-IWAVJRQASA-N
MW358.34 g/mol
LogP-1.25
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate (PubChem CID 101499282) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
PubChem CID101499282
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
SMILESCC(CO)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22O9/c1-8(6-17)15(22)23-7-11-12(19)13(20)14(21)16(25-11)24-10-4-2-9(18)3-5-10/h2-5,8,11-14,16-21H,6-7H2,1H3/t8?,11-,12+,13+,14-,16-/m1/s1
InChIKeyDZJJSTJVZPRMCL-IWAVJRQASA-N
XLogP-1.25
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate
CID 42636275
2-ethyl-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CID 70910366
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101456183
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
[6-[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
CID 163030081
[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 95790001

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate (CID 101499282) is [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate is CC(CO)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
The InChIKey is DZJJSTJVZPRMCL-IWAVJRQASA-N. The full InChI is InChI=1S/C16H22O9/c1-8(6-17)15(22)23-7-11-12(19)13(20)14(21)16(25-11)24-10-4-2-9(18)3-5-10/h2-5,8,11-14,16-21H,6-7H2,1H3/t8?,11-,12+,13+,14-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate has a molecular weight of 358.34 g/mol, XLogP of -1.25, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 101499282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).