2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one

C24H28O9 — CID 102228587

IUPAC2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(CC(O)C(C)(C)O)c(O)c3c(=O)c2c1C/C=C(\C)CO
InChIInChI=1S/C24H28O9/c1-11(10-25)5-6-12-19-16(9-15(27)23(12)32-4)33-17-8-14(26)13(7-18(28)24(2,3)31)21(29)20(17)22(19)30/h5,8-9,18,25-29,31H,6-7,10H2,1-4H3/b11-5+
InChIKeyKXWWBRHUKRPZMD-VZUCSPMQSA-N
MW460.48 g/mol
LogP2.23
Rot. Bonds7

About 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one

2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one (PubChem CID 102228587) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one.

Molecular Properties

Compound Name2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
PubChem CID102228587
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)c(CC(O)C(C)(C)O)c(O)c3c(=O)c2c1C/C=C(\C)CO
InChIInChI=1S/C24H28O9/c1-11(10-25)5-6-12-19-16(9-15(27)23(12)32-4)33-17-8-14(26)13(7-18(28)24(2,3)31)21(29)20(17)22(19)30/h5,8-9,18,25-29,31H,6-7,10H2,1-4H3/b11-5+
InChIKeyKXWWBRHUKRPZMD-VZUCSPMQSA-N
XLogP2.23
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one?
The IUPAC name of 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one (CID 102228587) is 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one.
What is the SMILES notation for 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one?
The canonical SMILES for 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one is COc1c(O)cc2oc3cc(O)c(CC(O)C(C)(C)O)c(O)c3c(=O)c2c1C/C=C(\C)CO.
What is the InChIKey of 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one?
The InChIKey is KXWWBRHUKRPZMD-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H28O9/c1-11(10-25)5-6-12-19-16(9-15(27)23(12)32-4)33-17-8-14(26)13(7-18(28)24(2,3)31)21(29)20(17)22(19)30/h5,8-9,18,25-29,31H,6-7,10H2,1-4H3/b11-5+.
What are the key properties of 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one?
2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one has a molecular weight of 460.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one is sourced from PubChem (CID 102228587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).