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

C41H46O8 — CID 91077163

IUPAC4-[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
SMILESCC(=CCOc1ccc2c(c1)O[C@@]1(C=C2)O[C@H](CCC(C)=CCOc2c3ccc(O)cc3cc3occc23)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C41H46O8/c1-26(7-13-36-39(3,4)47-36)16-20-43-31-11-9-28-15-19-41(46-34(28)25-31)48-37(40(5,6)49-41)14-8-27(2)17-21-45-38-32-12-10-30(42)23-29(32)24-35-33(38)18-22-44-35/h9-12,15-19,22-25,36-37,42H,7-8,13-14,20-21H2,1-6H3/t36?,37-,41+/m1/s1
InChIKeyRLHKINUCMQYEEJ-SLBKRXOVSA-N
MW666.81 g/mol
LogP9.63
Rot. Bonds12

About 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

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 (PubChem CID 91077163) has the molecular formula C41H46O8 and a molecular weight of 666.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID91077163
Molecular FormulaC41H46O8
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Name4-[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
SMILESCC(=CCOc1ccc2c(c1)O[C@@]1(C=C2)O[C@H](CCC(C)=CCOc2c3ccc(O)cc3cc3occc23)C(C)(C)O1)CCC1OC1(C)C
InChIInChI=1S/C41H46O8/c1-26(7-13-36-39(3,4)47-36)16-20-43-31-11-9-28-15-19-41(46-34(28)25-31)48-37(40(5,6)49-41)14-8-27(2)17-21-45-38-32-12-10-30(42)23-29(32)24-35-33(38)18-22-44-35/h9-12,15-19,22-25,36-37,42H,7-8,13-14,20-21H2,1-6H3/t36?,37-,41+/m1/s1
InChIKeyRLHKINUCMQYEEJ-SLBKRXOVSA-N
XLogP9.63
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=CCOc1ccc2c(c1)O[C@@]1(C=C2)O[C@H](CCC(C)=CCOc2c3ccc(O)cc3cc3occc23)C(C)(C)O1)CCC1OC1(C)C.
What is the InChIKey of 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?
The InChIKey is RLHKINUCMQYEEJ-SLBKRXOVSA-N. The full InChI is InChI=1S/C41H46O8/c1-26(7-13-36-39(3,4)47-36)16-20-43-31-11-9-28-15-19-41(46-34(28)25-31)48-37(40(5,6)49-41)14-8-27(2)17-21-45-38-32-12-10-30(42)23-29(32)24-35-33(38)18-22-44-35/h9-12,15-19,22-25,36-37,42H,7-8,13-14,20-21H2,1-6H3/t36?,37-,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.81 g/mol, XLogP of 9.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91077163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).