ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate

C24H26O7 — CID 177491538

IUPACethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1O[C@H]1Cc1c(OC)cc2c(c1OCc1ccccc1)COC2=O
InChIInChI=1S/C24H26O7/c1-3-28-22(25)10-9-19-21(31-19)12-17-20(27-2)11-16-18(14-30-24(16)26)23(17)29-13-15-7-5-4-6-8-15/h4-8,11,19,21H,3,9-10,12-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyAOAZMKHHYIVPHR-FPOVZHCZSA-N
MW426.47 g/mol
LogP3.60
Rot. Bonds10

About ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate

ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate (PubChem CID 177491538) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate
PubChem CID177491538
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Nameethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1O[C@H]1Cc1c(OC)cc2c(c1OCc1ccccc1)COC2=O
InChIInChI=1S/C24H26O7/c1-3-28-22(25)10-9-19-21(31-19)12-17-20(27-2)11-16-18(14-30-24(16)26)23(17)29-13-15-7-5-4-6-8-15/h4-8,11,19,21H,3,9-10,12-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyAOAZMKHHYIVPHR-FPOVZHCZSA-N
XLogP3.60
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate
CID 143381953
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
ethyl 5-(4,5-dimethoxy-2-phenylmethoxyphenyl)hexanoate
CID 10667877
(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
CID 86136248
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 3541865
ethyl 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846653
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate
CID 139811920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate (CID 177491538) is ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate is CCOC(=O)CC[C@@H]1O[C@H]1Cc1c(OC)cc2c(c1OCc1ccccc1)COC2=O.
What is the InChIKey of ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate?
The InChIKey is AOAZMKHHYIVPHR-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H26O7/c1-3-28-22(25)10-9-19-21(31-19)12-17-20(27-2)11-16-18(14-30-24(16)26)23(17)29-13-15-7-5-4-6-8-15/h4-8,11,19,21H,3,9-10,12-14H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate?
ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate has a molecular weight of 426.47 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,3S)-3-[(6-methoxy-1-oxo-4-phenylmethoxy-3H-2-benzofuran-5-yl)methyl]oxiran-2-yl]propanoate is sourced from PubChem (CID 177491538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).