1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one

C21H20O5 — CID 71545036

IUPAC1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one
SMILESC=CCOc1c(OC(C)(C)C=C)ccc2c(=O)c3c(O)cccc3oc12
InChIInChI=1S/C21H20O5/c1-5-12-24-20-16(26-21(3,4)6-2)11-10-13-18(23)17-14(22)8-7-9-15(17)25-19(13)20/h5-11,22H,1-2,12H2,3-4H3
InChIKeyDQVPOCUEOOHEGZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.56
Rot. Bonds6

About 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one

1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one (PubChem CID 71545036) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one
PubChem CID71545036
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one
SMILESC=CCOc1c(OC(C)(C)C=C)ccc2c(=O)c3c(O)cccc3oc12
InChIInChI=1S/C21H20O5/c1-5-12-24-20-16(26-21(3,4)6-2)11-10-13-18(23)17-14(22)8-7-9-15(17)25-19(13)20/h5-11,22H,1-2,12H2,3-4H3
InChIKeyDQVPOCUEOOHEGZ-UHFFFAOYSA-N
XLogP4.56
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one?
The IUPAC name of 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one (CID 71545036) is 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one.
What is the SMILES notation for 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one?
The canonical SMILES for 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one is C=CCOc1c(OC(C)(C)C=C)ccc2c(=O)c3c(O)cccc3oc12.
What is the InChIKey of 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one?
The InChIKey is DQVPOCUEOOHEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-5-12-24-20-16(26-21(3,4)6-2)11-10-13-18(23)17-14(22)8-7-9-15(17)25-19(13)20/h5-11,22H,1-2,12H2,3-4H3.
What are the key properties of 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one?
1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one has a molecular weight of 352.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one is sourced from PubChem (CID 71545036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).