6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione

C26H36O6 — CID 162513485

IUPAC6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione
SMILESCC(C)CC(O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C26H36O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-15,27-29H,9-10H2,1-8H3
InChIKeyFDTQFZPNGJCCAG-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.16
Rot. Bonds5

About 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione

6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione (PubChem CID 162513485) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione.

Molecular Properties

Compound Name6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione
PubChem CID162513485
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione
SMILESCC(C)CC(O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C26H36O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-15,27-29H,9-10H2,1-8H3
InChIKeyFDTQFZPNGJCCAG-UHFFFAOYSA-N
XLogP5.16
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione?
The IUPAC name of 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione (CID 162513485) is 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione.
What is the SMILES notation for 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione?
The canonical SMILES for 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione is CC(C)CC(O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione?
The InChIKey is FDTQFZPNGJCCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-15,27-29H,9-10H2,1-8H3.
What are the key properties of 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione?
6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione has a molecular weight of 444.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-7-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethyl-9-(2-methylpropyl)-9H-xanthene-1,3-dione is sourced from PubChem (CID 162513485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).