(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione

C16H20O9 — CID 22842356

IUPAC(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione
SMILESCOc1cc(/C=C/C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O
InChIInChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1
InChIKeyFWHJRKHBZLMKQW-DZLOKQDQSA-N
MW356.33 g/mol
LogP-2.01
Rot. Bonds9

About (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione

(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione (PubChem CID 22842356) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione.

Molecular Properties

Compound Name(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione
PubChem CID22842356
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione
SMILESCOc1cc(/C=C/C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O
InChIInChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1
InChIKeyFWHJRKHBZLMKQW-DZLOKQDQSA-N
XLogP-2.01
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione?
The IUPAC name of (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione (CID 22842356) is (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione.
What is the SMILES notation for (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione?
The canonical SMILES for (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione is COc1cc(/C=C/C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O.
What is the InChIKey of (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione?
The InChIKey is FWHJRKHBZLMKQW-DZLOKQDQSA-N. The full InChI is InChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1.
What are the key properties of (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione?
(E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione has a molecular weight of 356.33 g/mol, XLogP of -2.01, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione is sourced from PubChem (CID 22842356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).