1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

C28H32O6 — CID 159267683

IUPAC1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(C(=O)CC2[C@H]3COC[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1cccc(OCCOC)c1
InChIInChI=1S/C28H32O6/c1-4-25(29)21-11-18(26(30)13-20-23-14-32-15-24(20)23)12-22-27(16(2)34-28(21)22)17-6-5-7-19(10-17)33-9-8-31-3/h5-7,10-12,16,20,23-24,27H,4,8-9,13-15H2,1-3H3/t16-,20?,23-,24+,27-/m1/s1
InChIKeyKXHTWZCXDVZUSO-HBVXZKLYSA-N
MW464.56 g/mol
LogP4.68
Rot. Bonds10

About 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (PubChem CID 159267683) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
PubChem CID159267683
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(C(=O)CC2[C@H]3COC[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1cccc(OCCOC)c1
InChIInChI=1S/C28H32O6/c1-4-25(29)21-11-18(26(30)13-20-23-14-32-15-24(20)23)12-22-27(16(2)34-28(21)22)17-6-5-7-19(10-17)33-9-8-31-3/h5-7,10-12,16,20,23-24,27H,4,8-9,13-15H2,1-3H3/t16-,20?,23-,24+,27-/m1/s1
InChIKeyKXHTWZCXDVZUSO-HBVXZKLYSA-N
XLogP4.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 145379734
1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 147617913
1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one
CID 158768082
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696
4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 160911929
2-[[3-[3-[3-(2-methoxyethoxy)phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 166849905
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 95319434
3-[2-(oxetan-3-yloxy)ethoxy]benzohydrazide
CID 102608462
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
1-[(2S,3S,4S)-4-[3-(2-methoxyethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-3-yl]butan-1-one
CID 130271529
N-methyl-3-(1-methylindol-4-yl)-5-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-1-benzofuran-7-carboxamide
CID 159822125
2-[3-(2-hydroxyethoxy)phenyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 175749947

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The IUPAC name of 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (CID 159267683) is 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The canonical SMILES for 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is CCC(=O)c1cc(C(=O)CC2[C@H]3COC[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1cccc(OCCOC)c1.
What is the InChIKey of 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The InChIKey is KXHTWZCXDVZUSO-HBVXZKLYSA-N. The full InChI is InChI=1S/C28H32O6/c1-4-25(29)21-11-18(26(30)13-20-23-14-32-15-24(20)23)12-22-27(16(2)34-28(21)22)17-6-5-7-19(10-17)33-9-8-31-3/h5-7,10-12,16,20,23-24,27H,4,8-9,13-15H2,1-3H3/t16-,20?,23-,24+,27-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one has a molecular weight of 464.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is sourced from PubChem (CID 159267683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).