6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one

C23H20O4 — CID 90380477

IUPAC6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one
SMILESCC(C)[C@H](O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C23H20O4/c1-13(2)23(26)17-6-4-3-5-16(17)22-18-9-7-14(24)11-20(18)27-21-12-15(25)8-10-19(21)22/h3-13,23-24,26H,1-2H3/t23-/m0/s1
InChIKeyMKLUKPDFSGQFJI-QHCPKHFHSA-N
MW360.41 g/mol
LogP4.96
Rot. Bonds3

About 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one

6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one (PubChem CID 90380477) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one.

Molecular Properties

Compound Name6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one
PubChem CID90380477
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one
SMILESCC(C)[C@H](O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C23H20O4/c1-13(2)23(26)17-6-4-3-5-16(17)22-18-9-7-14(24)11-20(18)27-21-12-15(25)8-10-19(21)22/h3-13,23-24,26H,1-2H3/t23-/m0/s1
InChIKeyMKLUKPDFSGQFJI-QHCPKHFHSA-N
XLogP4.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one?
The IUPAC name of 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one (CID 90380477) is 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one.
What is the SMILES notation for 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one?
The canonical SMILES for 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one is CC(C)[C@H](O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one?
The InChIKey is MKLUKPDFSGQFJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20O4/c1-13(2)23(26)17-6-4-3-5-16(17)22-18-9-7-14(24)11-20(18)27-21-12-15(25)8-10-19(21)22/h3-13,23-24,26H,1-2H3/t23-/m0/s1.
What are the key properties of 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one?
6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one has a molecular weight of 360.41 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one is sourced from PubChem (CID 90380477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).