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

C40H42O9 — CID 163896787

IUPAC7-[(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
SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)CCC1OC2(C#Cc3c(cc4occc4c3OC/C=C(\C)CC[C@H]3OC3(C)C)O2)OC1(C)C
InChIInChI=1S/C40H42O9/c1-25(16-20-42-28-11-9-27-10-14-36(41)45-31(27)23-28)8-13-35-39(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)7-12-34-38(3,4)47-34/h9-11,14,16-18,22-24,34-35H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+/t34-,35?,40?/m1/s1
InChIKeyQGILJJDYBUZEBB-CXEDUBNESA-N
MW666.77 g/mol
LogP8.22
Rot. Bonds12

About 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

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 (PubChem CID 163896787) has the molecular formula C40H42O9 and a molecular weight of 666.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID163896787
Molecular FormulaC40H42O9
Molecular Weight666.77 g/mol
Exact Mass666.28
IUPAC Name7-[(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
SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)CCC1OC2(C#Cc3c(cc4occc4c3OC/C=C(\C)CC[C@H]3OC3(C)C)O2)OC1(C)C
InChIInChI=1S/C40H42O9/c1-25(16-20-42-28-11-9-27-10-14-36(41)45-31(27)23-28)8-13-35-39(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)7-12-34-38(3,4)47-34/h9-11,14,16-18,22-24,34-35H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+/t34-,35?,40?/m1/s1
InChIKeyQGILJJDYBUZEBB-CXEDUBNESA-N
XLogP8.22
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 58.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 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
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
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
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-[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-[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-[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
(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
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 57393597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC1OC2(C#Cc3c(cc4occc4c3OC/C=C(\C)CC[C@H]3OC3(C)C)O2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is QGILJJDYBUZEBB-CXEDUBNESA-N. The full InChI is InChI=1S/C40H42O9/c1-25(16-20-42-28-11-9-27-10-14-36(41)45-31(27)23-28)8-13-35-39(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)7-12-34-38(3,4)47-34/h9-11,14,16-18,22-24,34-35H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+/t34-,35?,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.77 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163896787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).