6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione

C25H32O6 — CID 71814051

IUPAC6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
SMILESCC(C)CC(=O)c1c(O)cc2c(c1O)C(C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H32O6/c1-11(2)9-13(26)17-14(27)10-15-18(20(17)28)16(12(3)4)19-21(29)24(5,6)23(30)25(7,8)22(19)31-15/h10-12,16,27-28H,9H2,1-8H3
InChIKeyXJNGWIWWMVHPRG-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.92
Rot. Bonds4

About 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione

6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione (PubChem CID 71814051) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione.

Molecular Properties

Compound Name6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
PubChem CID71814051
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
SMILESCC(C)CC(=O)c1c(O)cc2c(c1O)C(C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H32O6/c1-11(2)9-13(26)17-14(27)10-15-18(20(17)28)16(12(3)4)19-21(29)24(5,6)23(30)25(7,8)22(19)31-15/h10-12,16,27-28H,9H2,1-8H3
InChIKeyXJNGWIWWMVHPRG-UHFFFAOYSA-N
XLogP4.92
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
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-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione?
The IUPAC name of 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione (CID 71814051) is 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione.
What is the SMILES notation for 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione?
The canonical SMILES for 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione is CC(C)CC(=O)c1c(O)cc2c(c1O)C(C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione?
The InChIKey is XJNGWIWWMVHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-11(2)9-13(26)17-14(27)10-15-18(20(17)28)16(12(3)4)19-21(29)24(5,6)23(30)25(7,8)22(19)31-15/h10-12,16,27-28H,9H2,1-8H3.
What are the key properties of 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione?
6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione is sourced from PubChem (CID 71814051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).