diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate

C19H26O7 — CID 122396445

IUPACdiethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCO[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C19H26O7/c1-5-24-18(20)16(19(21)25-6-2)13-9-10-26-17(13)14-11-12(22-3)7-8-15(14)23-4/h7-8,11,13,16-17H,5-6,9-10H2,1-4H3/t13-,17+/m0/s1
InChIKeyOJFLCAGNRPVSCM-SUMWQHHRSA-N
MW366.41 g/mol
LogP2.52
Rot. Bonds8

About diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate

diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate (PubChem CID 122396445) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate
PubChem CID122396445
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Namediethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCO[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C19H26O7/c1-5-24-18(20)16(19(21)25-6-2)13-9-10-26-17(13)14-11-12(22-3)7-8-15(14)23-4/h7-8,11,13,16-17H,5-6,9-10H2,1-4H3/t13-,17+/m0/s1
InChIKeyOJFLCAGNRPVSCM-SUMWQHHRSA-N
XLogP2.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxyphenyl)oxan-3-amine
CID 79364595
diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
CID 101041543
ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 132602980
N-[[2-(2,5-dimethoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 79365268
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
ethyl 2-hydroxy-2-(4-methoxy-8-tricyclo[7.1.1.02,7]undeca-2(7),3,5-trienyl)acetate
CID 91098697
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
ethyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855342
2-ethoxyethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103224
2-ethoxyethyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088809
(1R)-1-[(1R,2S)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanamine
CID 29079123

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate (CID 122396445) is diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CCO[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate?
The InChIKey is OJFLCAGNRPVSCM-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H26O7/c1-5-24-18(20)16(19(21)25-6-2)13-9-10-26-17(13)14-11-12(22-3)7-8-15(14)23-4/h7-8,11,13,16-17H,5-6,9-10H2,1-4H3/t13-,17+/m0/s1.
What are the key properties of diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate?
diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate has a molecular weight of 366.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate is sourced from PubChem (CID 122396445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).