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

C40H46O9 — CID 89197334

IUPAC4-[(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
SMILESC/C(=C\COc1ccc2c(c1)O[C@]1(CC2)O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C40H46O9/c1-25(7-12-34-38(3,4)47-34)16-20-42-28-10-9-27-15-19-40(46-31(27)23-28)48-35(39(5,6)49-40)13-8-26(2)17-21-44-37-29-11-14-36(41)45-33(29)24-32-30(37)18-22-43-32/h9-11,14,16-18,22-24,34-35H,7-8,12-13,15,19-21H2,1-6H3/b25-16+,26-17+/t34?,35-,40-/m1/s1
InChIKeyLYBOQSDJIPXBLW-PSQLJLFXSA-N
MW670.80 g/mol
LogP8.80
Rot. Bonds12

About 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

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 (PubChem CID 89197334) has the molecular formula C40H46O9 and a molecular weight of 670.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID89197334
Molecular FormulaC40H46O9
Molecular Weight670.80 g/mol
Exact Mass670.31
IUPAC Name4-[(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
SMILESC/C(=C\COc1ccc2c(c1)O[C@]1(CC2)O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C40H46O9/c1-25(7-12-34-38(3,4)47-34)16-20-42-28-10-9-27-15-19-40(46-31(27)23-28)48-35(39(5,6)49-40)13-8-26(2)17-21-44-37-29-11-14-36(41)45-33(29)24-32-30(37)18-22-43-32/h9-11,14,16-18,22-24,34-35H,7-8,12-13,15,19-21H2,1-6H3/b25-16+,26-17+/t34?,35-,40-/m1/s1
InChIKeyLYBOQSDJIPXBLW-PSQLJLFXSA-N
XLogP8.80
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 58.80
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 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 with MolForge

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Related Compounds

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-[(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
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
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
4-[(E)-5-[(5R)-8-[1-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]ethyl]-7-[(E)-3H-furan-2-ylidenemethyl]-3,3-dimethyl-1,4,6-trioxaspiro[4.5]deca-7,9-dien-2-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one;ethane
CID 143436863
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
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
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
(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one
CID 143436839
4-(3,5,7-trimethylocta-2,6-dienoxy)furo[3,2-g]chromen-7-one
CID 162824889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\COc1ccc2c(c1)O[C@]1(CC2)O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1)CCC1OC1(C)C.
What is the InChIKey of 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?
The InChIKey is LYBOQSDJIPXBLW-PSQLJLFXSA-N. The full InChI is InChI=1S/C40H46O9/c1-25(7-12-34-38(3,4)47-34)16-20-42-28-10-9-27-15-19-40(46-31(27)23-28)48-35(39(5,6)49-40)13-8-26(2)17-21-44-37-29-11-14-36(41)45-33(29)24-32-30(37)18-22-43-32/h9-11,14,16-18,22-24,34-35H,7-8,12-13,15,19-21H2,1-6H3/b25-16+,26-17+/t34?,35-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 670.80 g/mol, XLogP of 8.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89197334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).