5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one

C17H20O4 — CID 162943756

IUPAC5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1oc2cccc([C@@H](C)O)c2c(=O)c1CC=C(C)C
InChIInChI=1S/C17H20O4/c1-10(2)8-9-13-16(19)15-12(11(3)18)6-5-7-14(15)21-17(13)20-4/h5-8,11,18H,9H2,1-4H3/t11-/m1/s1
InChIKeyBXMBWQPESURQSA-LLVKDONJSA-N
MW288.34 g/mol
LogP3.36
Rot. Bonds4

About 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one

5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 162943756) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID162943756
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1oc2cccc([C@@H](C)O)c2c(=O)c1CC=C(C)C
InChIInChI=1S/C17H20O4/c1-10(2)8-9-13-16(19)15-12(11(3)18)6-5-7-14(15)21-17(13)20-4/h5-8,11,18H,9H2,1-4H3/t11-/m1/s1
InChIKeyBXMBWQPESURQSA-LLVKDONJSA-N
XLogP3.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one (CID 162943756) is 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one is COc1oc2cccc([C@@H](C)O)c2c(=O)c1CC=C(C)C.
What is the InChIKey of 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is BXMBWQPESURQSA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20O4/c1-10(2)8-9-13-16(19)15-12(11(3)18)6-5-7-14(15)21-17(13)20-4/h5-8,11,18H,9H2,1-4H3/t11-/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?
5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 288.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxyethyl]-2-methoxy-3-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 162943756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).