[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C19H22O10 — CID 162853657

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22O10/c20-11-4-1-10(2-5-11)3-6-14(21)27-9-13-16(23)17(24)18(25)19(29-13)28-12-7-15(22)26-8-12/h1-6,12-13,16-20,23-25H,7-9H2/t12-,13-,16-,17+,18-,19-/m1/s1
InChIKeyJKMZJKWGBGSSHX-ZONPTYSKSA-N
MW410.38 g/mol
LogP-0.91
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162853657) has the molecular formula C19H22O10 and a molecular weight of 410.38 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162853657
Molecular FormulaC19H22O10
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22O10/c20-11-4-1-10(2-5-11)3-6-14(21)27-9-13-16(23)17(24)18(25)19(29-13)28-12-7-15(22)26-8-12/h1-6,12-13,16-20,23-25H,7-9H2/t12-,13-,16-,17+,18-,19-/m1/s1
InChIKeyJKMZJKWGBGSSHX-ZONPTYSKSA-N
XLogP-0.91
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-(4-methyl-5-oxooxolan-3-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74202884
[(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
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 38360723
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 38360727
[3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5458767

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 162853657) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2COC(=O)C2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is JKMZJKWGBGSSHX-ZONPTYSKSA-N. The full InChI is InChI=1S/C19H22O10/c20-11-4-1-10(2-5-11)3-6-14(21)27-9-13-16(23)17(24)18(25)19(29-13)28-12-7-15(22)26-8-12/h1-6,12-13,16-20,23-25H,7-9H2/t12-,13-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 410.38 g/mol, XLogP of -0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162853657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).