7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one

C40H44O9 — CID 58662800

IUPAC7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
SMILESC/C(=C\COC1=CC2(Oc3cc4occc4cc31)OC(CC/C(C)=C/COc1ccc3ccc(=O)oc3c1)C(C)(C)O2)CCC1OC1(C)C
InChIInChI=1S/C40H44O9/c1-25(15-18-42-29-11-9-27-10-14-37(41)45-32(27)22-29)8-13-36-39(5,6)49-40(48-36)24-34(30-21-28-17-20-43-31(28)23-33(30)46-40)44-19-16-26(2)7-12-35-38(3,4)47-35/h9-11,14-17,20-24,35-36H,7-8,12-13,18-19H2,1-6H3/b25-15+,26-16+
InChIKeyFJUCJFICIQYUHK-RYQLWAFASA-N
MW668.78 g/mol
LogP8.85
Rot. Bonds12

About 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one

7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one (PubChem CID 58662800) has the molecular formula C40H44O9 and a molecular weight of 668.78 g/mol. Its IUPAC name is 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
PubChem CID58662800
Molecular FormulaC40H44O9
Molecular Weight668.78 g/mol
Exact Mass668.30
IUPAC Name7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
SMILESC/C(=C\COC1=CC2(Oc3cc4occc4cc31)OC(CC/C(C)=C/COc1ccc3ccc(=O)oc3c1)C(C)(C)O2)CCC1OC1(C)C
InChIInChI=1S/C40H44O9/c1-25(15-18-42-29-11-9-27-10-14-37(41)45-32(27)22-29)8-13-36-39(5,6)49-40(48-36)24-34(30-21-28-17-20-43-31(28)23-33(30)46-40)44-19-16-26(2)7-12-35-38(3,4)47-35/h9-11,14-17,20-24,35-36H,7-8,12-13,18-19H2,1-6H3/b25-15+,26-16+
InChIKeyFJUCJFICIQYUHK-RYQLWAFASA-N
XLogP8.85
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(E)-5-[(2S,4R)-4'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 59959320
7-[(E)-5-[4'-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-5,6-didehydrofuro[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 163896787
4-[(E)-5-[(2S,4R)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
CID 59959324
4-[(E)-5-[(2R)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
CID 59877604
7-[5-[5'-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-7,8-dihydro-6H-cyclopenta[g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 72628665
7-[[(E)-5-[4'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enyl]amino]chromen-2-one
CID 143436879
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
4-[(E)-5-[(2S,4R)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-3,4-dihydrochromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
CID 89197334
4-[5-[(2R,4R)-7'-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]-3-methylpent-2-enoxy]benzo[f][1]benzofuran-7-ol
CID 91077163
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-[(E)-5-[(1S,3S,4S)-3,4-dihydroxy-2,2,4-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 122369880

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one?
The IUPAC name of 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one (CID 58662800) is 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one is C/C(=C\COC1=CC2(Oc3cc4occc4cc31)OC(CC/C(C)=C/COc1ccc3ccc(=O)oc3c1)C(C)(C)O2)CCC1OC1(C)C.
What is the InChIKey of 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one?
The InChIKey is FJUCJFICIQYUHK-RYQLWAFASA-N. The full InChI is InChI=1S/C40H44O9/c1-25(15-18-42-29-11-9-27-10-14-37(41)45-32(27)22-29)8-13-36-39(5,6)49-40(48-36)24-34(30-21-28-17-20-43-31(28)23-33(30)46-40)44-19-16-26(2)7-12-35-38(3,4)47-35/h9-11,14-17,20-24,35-36H,7-8,12-13,18-19H2,1-6H3/b25-15+,26-16+.
What are the key properties of 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one?
7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one has a molecular weight of 668.78 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one is sourced from PubChem (CID 58662800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).