2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide

C35H35NO7 — CID 16665005

IUPAC2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
SMILESCOC1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3cccc4c3oc3ccccc34)c(C(=O)NCCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C35H35NO7/c1-35(2)32(40-3)29(37)30(38)34(43-35)41-22-16-17-23(27(20-22)33(39)36-19-18-21-10-5-4-6-11-21)25-13-9-14-26-24-12-7-8-15-28(24)42-31(25)26/h4-17,20,29-30,32,34,37-38H,18-19H2,1-3H3,(H,36,39)/t29-,30+,32?,34-/m0/s1
InChIKeyVFXIDMOVUCVCBJ-CTXSZVAISA-N
MW581.67 g/mol
LogP5.48
Rot. Bonds8

About 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide

2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide (PubChem CID 16665005) has the molecular formula C35H35NO7 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
PubChem CID16665005
Molecular FormulaC35H35NO7
Molecular Weight581.67 g/mol
Exact Mass581.24
IUPAC Name2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
SMILESCOC1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3cccc4c3oc3ccccc34)c(C(=O)NCCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C35H35NO7/c1-35(2)32(40-3)29(37)30(38)34(43-35)41-22-16-17-23(27(20-22)33(39)36-19-18-21-10-5-4-6-11-21)25-13-9-14-26-24-12-7-8-15-28(24)42-31(25)26/h4-17,20,29-30,32,34,37-38H,18-19H2,1-3H3,(H,36,39)/t29-,30+,32?,34-/m0/s1
InChIKeyVFXIDMOVUCVCBJ-CTXSZVAISA-N
XLogP5.48
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide with MolForge

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Related Compounds

2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide
CID 16665001
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)-2-(4-phenylphenyl)benzamide
CID 16664652
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
CID 16664400
N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
CID 102086891
N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
CID 16664653
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
CID 139430956
7-[(2R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-methyl-3-phenylchromen-2-one
CID 89138143
2-(2-methoxyphenyl)-N-(2-phenylethyl)-5-phenylmethoxybenzamide
CID 16663908
CID 160973631
CID 160973631
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
2-phenyl-N-(2-phenylethyl)-5-phenylmethoxybenzamide
CID 16663785

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide (CID 16665005) is 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide is COC1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3cccc4c3oc3ccccc34)c(C(=O)NCCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide?
The InChIKey is VFXIDMOVUCVCBJ-CTXSZVAISA-N. The full InChI is InChI=1S/C35H35NO7/c1-35(2)32(40-3)29(37)30(38)34(43-35)41-22-16-17-23(27(20-22)33(39)36-19-18-21-10-5-4-6-11-21)25-13-9-14-26-24-12-7-8-15-28(24)42-31(25)26/h4-17,20,29-30,32,34,37-38H,18-19H2,1-3H3,(H,36,39)/t29-,30+,32?,34-/m0/s1.
What are the key properties of 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide?
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide has a molecular weight of 581.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 16665005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).