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

C40H45NO8 — CID 143436879

IUPAC7-[[(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
SMILESC/C(=C\COc1c2c(cc3occc13)OC1(C=C2)OC(CC/C(C)=C/CNc2ccc3ccc(=O)oc3c2)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C40H45NO8/c1-25(16-20-41-28-11-9-27-10-14-36(42)45-31(27)23-28)7-13-35-39(5,6)49-40(48-35)19-15-29-33(46-40)24-32-30(18-22-43-32)37(29)44-21-17-26(2)8-12-34-38(3,4)47-34/h9-11,14-19,22-24,34-35,41H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+
InChIKeyYQEXYCUUTVJGQW-ZZZAPRPPSA-N
MW667.80 g/mol
LogP8.91
Rot. Bonds12

About 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

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 (PubChem CID 143436879) has the molecular formula C40H45NO8 and a molecular weight of 667.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID143436879
Molecular FormulaC40H45NO8
Molecular Weight667.80 g/mol
Exact Mass667.31
IUPAC Name7-[[(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
SMILESC/C(=C\COc1c2c(cc3occc13)OC1(C=C2)OC(CC/C(C)=C/CNc2ccc3ccc(=O)oc3c2)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C40H45NO8/c1-25(16-20-41-28-11-9-27-10-14-36(42)45-31(27)23-28)7-13-35-39(5,6)49-40(48-35)19-15-29-33(46-40)24-32-30(18-22-43-32)37(29)44-21-17-26(2)8-12-34-38(3,4)47-34/h9-11,14-19,22-24,34-35,41H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+
InChIKeyYQEXYCUUTVJGQW-ZZZAPRPPSA-N
XLogP8.91
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 58.91
H-Bond Donors ≤ 51
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-[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 with MolForge

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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-[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-[(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-[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-[(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
(2R)-4,4,7'-trimethyl-5-[(E)-3-methyl-5-(7-methylidenefuro[3,2-g]chromen-4-yl)oxypent-3-enyl]spiro[1,3-dioxolane-2,2'-chromene]
CID 143436878
4-[[(2R,4R)-4'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 11135677
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
(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-[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-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 155558463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\COc1c2c(cc3occc13)OC1(C=C2)OC(CC/C(C)=C/CNc2ccc3ccc(=O)oc3c2)C(C)(C)O1)CCC1OC1(C)C.
What is the InChIKey of 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?
The InChIKey is YQEXYCUUTVJGQW-ZZZAPRPPSA-N. The full InChI is InChI=1S/C40H45NO8/c1-25(16-20-41-28-11-9-27-10-14-36(42)45-31(27)23-28)7-13-35-39(5,6)49-40(48-35)19-15-29-33(46-40)24-32-30(18-22-43-32)37(29)44-21-17-26(2)8-12-34-38(3,4)47-34/h9-11,14-19,22-24,34-35,41H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+.
What are the key properties of 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?
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 has a molecular weight of 667.80 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143436879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).