7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one

C21H26O7 — CID 72681721

IUPAC7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OCC(O)C(C)C1OC1C=C(C)C
InChIInChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3
InChIKeyINDVJVFRQZLXKM-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.92
Rot. Bonds8

About 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one

7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one (PubChem CID 72681721) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
PubChem CID72681721
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OCC(O)C(C)C1OC1C=C(C)C
InChIInChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3
InChIKeyINDVJVFRQZLXKM-UHFFFAOYSA-N
XLogP2.92
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
CID 162930565
6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one
CID 170982258
7-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 25235276
6,8-dimethoxy-7-nitrochromen-2-one
CID 134989897
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
CID 162883491
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718
8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one
CID 5074604
7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
CID 163189592
[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
CID 163186295

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one (CID 72681721) is 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one is COc1cc2ccc(=O)oc2c(OC)c1OCC(O)C(C)C1OC1C=C(C)C.
What is the InChIKey of 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one?
The InChIKey is INDVJVFRQZLXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3.
What are the key properties of 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one?
7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one has a molecular weight of 390.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one is sourced from PubChem (CID 72681721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).