[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C24H28O13 — CID 12000883

IUPAC[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12
InChIInChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeyMZQXNUBTVLKMLP-QOEJBJAYSA-N
MW524.48 g/mol
LogP-1.91
Rot. Bonds7

About [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 12000883) has the molecular formula C24H28O13 and a molecular weight of 524.48 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID12000883
Molecular FormulaC24H28O13
Molecular Weight524.48 g/mol
Exact Mass524.15
IUPAC Name[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12
InChIInChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKeyMZQXNUBTVLKMLP-QOEJBJAYSA-N
XLogP-1.91
TPSA208.13 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 12000883) is [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12.
What is the InChIKey of [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is MZQXNUBTVLKMLP-QOEJBJAYSA-N. The full InChI is InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1.
What are the key properties of [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 524.48 g/mol, XLogP of -1.91, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 12000883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).