1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one

C17H16O5 — CID 6221914

IUPAC1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one
SMILESCOc1ccc2oc3cc(OC(C)C)cc(O)c3c(=O)c2c1
InChIInChI=1S/C17H16O5/c1-9(2)21-11-7-13(18)16-15(8-11)22-14-5-4-10(20-3)6-12(14)17(16)19/h4-9,18H,1-3H3
InChIKeyQZIDMYZYUMHKEY-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.45
Rot. Bonds3

About 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one

1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one (PubChem CID 6221914) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one
PubChem CID6221914
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one
SMILESCOc1ccc2oc3cc(OC(C)C)cc(O)c3c(=O)c2c1
InChIInChI=1S/C17H16O5/c1-9(2)21-11-7-13(18)16-15(8-11)22-14-5-4-10(20-3)6-12(14)17(16)19/h4-9,18H,1-3H3
InChIKeyQZIDMYZYUMHKEY-UHFFFAOYSA-N
XLogP3.45
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one?
The IUPAC name of 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one (CID 6221914) is 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one.
What is the SMILES notation for 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one?
The canonical SMILES for 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one is COc1ccc2oc3cc(OC(C)C)cc(O)c3c(=O)c2c1.
What is the InChIKey of 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one?
The InChIKey is QZIDMYZYUMHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-9(2)21-11-7-13(18)16-15(8-11)22-14-5-4-10(20-3)6-12(14)17(16)19/h4-9,18H,1-3H3.
What are the key properties of 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one?
1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one has a molecular weight of 300.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one is sourced from PubChem (CID 6221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).