(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one

C27H30O16 — CID 98048440

IUPAC(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
SMILESO=C(/C=C/c1ccc(O)cc1)C1=C(O)C2=C(O[C@H]3[C@H](O)[C@H](O)[C@H](CO)O[C@@H]23)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+/t12-,13+,16+,17+,19-,20+,21+,22-,23-,26-,27+/m0/s1
InChIKeyAQMZAOSKHKZGNI-OBXBVQNBSA-N
MW610.52 g/mol
LogP-3.99
Rot. Bonds7

About (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one

(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one (PubChem CID 98048440) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one.

Molecular Properties

Compound Name(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
PubChem CID98048440
Molecular FormulaC27H30O16
Molecular Weight610.52 g/mol
Exact Mass610.15
IUPAC Name(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
SMILESO=C(/C=C/c1ccc(O)cc1)C1=C(O)C2=C(O[C@H]3[C@H](O)[C@H](O)[C@H](CO)O[C@@H]23)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+/t12-,13+,16+,17+,19-,20+,21+,22-,23-,26-,27+/m0/s1
InChIKeyAQMZAOSKHKZGNI-OBXBVQNBSA-N
XLogP-3.99
TPSA273.36 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 5-3.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one?
The IUPAC name of (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one (CID 98048440) is (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one.
What is the SMILES notation for (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one?
The canonical SMILES for (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one is O=C(/C=C/c1ccc(O)cc1)C1=C(O)C2=C(O[C@H]3[C@H](O)[C@H](O)[C@H](CO)O[C@@H]23)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O.
What is the InChIKey of (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one?
The InChIKey is AQMZAOSKHKZGNI-OBXBVQNBSA-N. The full InChI is InChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+/t12-,13+,16+,17+,19-,20+,21+,22-,23-,26-,27+/m0/s1.
What are the key properties of (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one?
(2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one has a molecular weight of 610.52 g/mol, XLogP of -3.99, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,4aS,6S,9bS)-3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one is sourced from PubChem (CID 98048440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).