[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate

C23H36O6 — CID 157332702

IUPAC[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESC[C@H]1[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)(C)C)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H36O6/c1-14-19(25)17(24)13-27-20(14)29-18-9-8-15(10-16(18)11-22(2,3)4)12-28-21(26)23(5,6)7/h8-10,14,17,19-20,24-25H,11-13H2,1-7H3/t14-,17-,19-,20-/m1/s1
InChIKeyWOBUHMGSKKGLOU-SJFSSXKUSA-N
MW408.54 g/mol
LogP3.46
Rot. Bonds5

About [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate

[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 157332702) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID157332702
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESC[C@H]1[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)(C)C)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H36O6/c1-14-19(25)17(24)13-27-20(14)29-18-9-8-15(10-16(18)11-22(2,3)4)12-28-21(26)23(5,6)7/h8-10,14,17,19-20,24-25H,11-13H2,1-7H3/t14-,17-,19-,20-/m1/s1
InChIKeyWOBUHMGSKKGLOU-SJFSSXKUSA-N
XLogP3.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 157332701
bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159923877
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
[4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 158945743
[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909401
[3-(2,2-dimethylpropanoyl)-4-[(2R,3R,4R,5S)-6-formyloxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 171745136
[3-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909389
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;methane
CID 165108003
[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate
CID 130186746
(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10585997
[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 156675971
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate (CID 157332702) is [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate is C[C@H]1[C@@H](Oc2ccc(COC(=O)C(C)(C)C)cc2CC(C)(C)C)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is WOBUHMGSKKGLOU-SJFSSXKUSA-N. The full InChI is InChI=1S/C23H36O6/c1-14-19(25)17(24)13-27-20(14)29-18-9-8-15(10-16(18)11-22(2,3)4)12-28-21(26)23(5,6)7/h8-10,14,17,19-20,24-25H,11-13H2,1-7H3/t14-,17-,19-,20-/m1/s1.
What are the key properties of [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate?
[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 408.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157332702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).