6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide

C28H31NO6 — CID 170732881

IUPAC6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
SMILESCNC=O.COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)CCC3c2ccccc2)cc1
InChIInChI=1S/C26H26O5.C2H5NO/c1-28-19-11-9-18(10-12-19)26-21(17-7-5-4-6-8-17)13-14-25(26,27)24-22(30-3)15-20(29-2)16-23(24)31-26;1-3-2-4/h4-12,15-16,21,27H,13-14H2,1-3H3;2H,1H3,(H,3,4)
InChIKeyKLWQVDKXQAIFBI-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.13
Rot. Bonds6

About 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide

6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide (PubChem CID 170732881) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide.

Molecular Properties

Compound Name6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
PubChem CID170732881
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
SMILESCNC=O.COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)CCC3c2ccccc2)cc1
InChIInChI=1S/C26H26O5.C2H5NO/c1-28-19-11-9-18(10-12-19)26-21(17-7-5-4-6-8-17)13-14-25(26,27)24-22(30-3)15-20(29-2)16-23(24)31-26;1-3-2-4/h4-12,15-16,21,27H,13-14H2,1-3H3;2H,1H3,(H,3,4)
InChIKeyKLWQVDKXQAIFBI-UHFFFAOYSA-N
XLogP4.13
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
bis(6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol);formaldehyde;methanamine;3-[2-[2-(methylamino)ethoxy]ethoxy]propanamide;propane
CID 170732880
N,N-dimethylformamide;10-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol
CID 145319168
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 145318655
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 118627116
6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine
CID 145319013
CID 143166809
CID 143166809
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine
CID 145318802

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide?
The IUPAC name of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide (CID 170732881) is 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide.
What is the SMILES notation for 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide?
The canonical SMILES for 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide is CNC=O.COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)CCC3c2ccccc2)cc1.
What is the InChIKey of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide?
The InChIKey is KLWQVDKXQAIFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5.C2H5NO/c1-28-19-11-9-18(10-12-19)26-21(17-7-5-4-6-8-17)13-14-25(26,27)24-22(30-3)15-20(29-2)16-23(24)31-26;1-3-2-4/h4-12,15-16,21,27H,13-14H2,1-3H3;2H,1H3,(H,3,4).
What are the key properties of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide?
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide has a molecular weight of 477.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide is sourced from PubChem (CID 170732881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).