1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one

C18H16O6 — CID 162853707

IUPAC1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one
SMILESC=C(C)C(O)COc1cc(O)cc2c1-c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C18H16O6/c1-8(2)13(22)7-24-14-6-9(19)5-10-15(14)16-11(20)3-4-12(21)17(16)18(10)23/h3-6,13,19-22H,1,7H2,2H3
InChIKeySVLCTBWISIZGTK-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.33
Rot. Bonds4

About 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one

1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one (PubChem CID 162853707) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one.

Molecular Properties

Compound Name1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one
PubChem CID162853707
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one
SMILESC=C(C)C(O)COc1cc(O)cc2c1-c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C18H16O6/c1-8(2)13(22)7-24-14-6-9(19)5-10-15(14)16-11(20)3-4-12(21)17(16)18(10)23/h3-6,13,19-22H,1,7H2,2H3
InChIKeySVLCTBWISIZGTK-UHFFFAOYSA-N
XLogP2.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one?
The IUPAC name of 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one (CID 162853707) is 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one.
What is the SMILES notation for 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one?
The canonical SMILES for 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one is C=C(C)C(O)COc1cc(O)cc2c1-c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one?
The InChIKey is SVLCTBWISIZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-8(2)13(22)7-24-14-6-9(19)5-10-15(14)16-11(20)3-4-12(21)17(16)18(10)23/h3-6,13,19-22H,1,7H2,2H3.
What are the key properties of 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one?
1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one has a molecular weight of 328.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trihydroxy-5-(2-hydroxy-3-methylbut-3-enoxy)fluoren-9-one is sourced from PubChem (CID 162853707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).