[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C21H28O9 — CID 163057447

IUPAC[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2CCCC[C@@H]2O)O[C@@H]1CO
InChIInChI=1S/C21H28O9/c22-11-16-20(30-17(25)10-7-12-5-8-13(23)9-6-12)18(26)19(27)21(29-16)28-15-4-2-1-3-14(15)24/h5-10,14-16,18-24,26-27H,1-4,11H2/t14-,15+,16+,18+,19+,20+,21+/m0/s1
InChIKeyTZWAFPWWIBLZIV-VMNLXTRJSA-N
MW424.45 g/mol
LogP0.08
Rot. Bonds6

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163057447) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163057447
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2CCCC[C@@H]2O)O[C@@H]1CO
InChIInChI=1S/C21H28O9/c22-11-16-20(30-17(25)10-7-12-5-8-13(23)9-6-12)18(26)19(27)21(29-16)28-15-4-2-1-3-14(15)24/h5-10,14-16,18-24,26-27H,1-4,11H2/t14-,15+,16+,18+,19+,20+,21+/m0/s1
InChIKeyTZWAFPWWIBLZIV-VMNLXTRJSA-N
XLogP0.08
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2R)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162917112
[4-acetyloxy-5-hydroxy-6-(2-hydroxycyclohexyl)oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 73238327
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101464922
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162884631
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018537
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018536
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162876463
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 71664681
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911845
[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 122375469

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 163057447) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2CCCC[C@@H]2O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is TZWAFPWWIBLZIV-VMNLXTRJSA-N. The full InChI is InChI=1S/C21H28O9/c22-11-16-20(30-17(25)10-7-12-5-8-13(23)9-6-12)18(26)19(27)21(29-16)28-15-4-2-1-3-14(15)24/h5-10,14-16,18-24,26-27H,1-4,11H2/t14-,15+,16+,18+,19+,20+,21+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 424.45 g/mol, XLogP of 0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163057447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).