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

C40H44O9 — CID 59959320

IUPAC7-[(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
SMILESC/C(=C\COc1c2c(cc3occc13)O[C@]1(C=C2)O[C@H](CC/C(C)=C/COc2ccc3ccc(=O)oc3c2)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C40H44O9/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/h9-11,14-19,22-24,34-35H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+/t34?,35-,40-/m1/s1
InChIKeyXAKXAFWXIUEQSQ-PSQLJLFXSA-N
MW668.78 g/mol
LogP8.88
Rot. Bonds12

About 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

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 (PubChem CID 59959320) has the molecular formula C40H44O9 and a molecular weight of 668.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID59959320
Molecular FormulaC40H44O9
Molecular Weight668.78 g/mol
Exact Mass668.30
IUPAC Name7-[(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
SMILESC/C(=C\COc1c2c(cc3occc13)O[C@]1(C=C2)O[C@H](CC/C(C)=C/COc2ccc3ccc(=O)oc3c2)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C40H44O9/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/h9-11,14-19,22-24,34-35H,7-8,12-13,20-21H2,1-6H3/b25-16+,26-17+/t34?,35-,40-/m1/s1
InChIKeyXAKXAFWXIUEQSQ-PSQLJLFXSA-N
XLogP8.88
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 ≤ 58.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\COc1c2c(cc3occc13)O[C@]1(C=C2)O[C@H](CC/C(C)=C/COc2ccc3ccc(=O)oc3c2)C(C)(C)O1)CCC1OC1(C)C.
What is the InChIKey of 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?
The InChIKey is XAKXAFWXIUEQSQ-PSQLJLFXSA-N. The full InChI is InChI=1S/C40H44O9/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/h9-11,14-19,22-24,34-35H,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-[(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?
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 has a molecular weight of 668.78 g/mol, XLogP of 8.88, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59959320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).