diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate

C21H25IO9 — CID 146276746

IUPACdiethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(I)cc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C21H25IO9/c1-4-20(27)15(31-17(24)16(20)23)12-30-21(18(25)28-5-2,19(26)29-6-3)11-13-7-9-14(22)10-8-13/h1,7-10,15-17,23-24,27H,5-6,11-12H2,2-3H3/t15-,16+,17?,20-/m1/s1
InChIKeyRVSCFEZTMAVSBH-YUBNGQEKSA-N
MW548.33 g/mol
LogP0.16
Rot. Bonds9

About diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate

diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate (PubChem CID 146276746) has the molecular formula C21H25IO9 and a molecular weight of 548.33 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate
PubChem CID146276746
Molecular FormulaC21H25IO9
Molecular Weight548.33 g/mol
Exact Mass548.05
IUPAC Namediethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate
SMILESC#C[C@@]1(O)[C@@H](COC(Cc2ccc(I)cc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O
InChIInChI=1S/C21H25IO9/c1-4-20(27)15(31-17(24)16(20)23)12-30-21(18(25)28-5-2,19(26)29-6-3)11-13-7-9-14(22)10-8-13/h1,7-10,15-17,23-24,27H,5-6,11-12H2,2-3H3/t15-,16+,17?,20-/m1/s1
InChIKeyRVSCFEZTMAVSBH-YUBNGQEKSA-N
XLogP0.16
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate with MolForge

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Related Compounds

2-Benzyl-2-[(4-fluoro-5-methyloxolan-2-yl)methoxy]propanedioic acid
CID 142302768
1,3-Dioxolan-4-one, 2-(t-butyl)-5-benzyl-5-(1-hydroxy-1-methylethyl)-
CID 551148
5-(1-Hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
CID 15372073
Methyl 4-(5-hydroxy-2-phenylpentan-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 67666090
(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid
CID 118140939
(4S,5R)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid
CID 118379076
Methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate
CID 130476131
diethyl 2-benzyl-2-[(2S)-3-hydroxy-2-methoxypropoxy]propanedioate
CID 135197248
diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethyloxolan-2-yl]methoxy]propanedioate
CID 146276547
diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 146276560
diethyl 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethenyloxolan-2-yl]methoxy]propanedioate
CID 146276564
1-O-ethyl 3-O-[(Z)-prop-1-enyl] 2-benzyl-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276585

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate (CID 146276746) is diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(I)cc2)(C(=O)OCC)C(=O)OCC)OC(O)[C@@H]1O.
What is the InChIKey of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate?
The InChIKey is RVSCFEZTMAVSBH-YUBNGQEKSA-N. The full InChI is InChI=1S/C21H25IO9/c1-4-20(27)15(31-17(24)16(20)23)12-30-21(18(25)28-5-2,19(26)29-6-3)11-13-7-9-14(22)10-8-13/h1,7-10,15-17,23-24,27H,5-6,11-12H2,2-3H3/t15-,16+,17?,20-/m1/s1.
What are the key properties of diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate?
diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate has a molecular weight of 548.33 g/mol, XLogP of 0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R,3S,4R)-3-ethynyl-3,4,5-trihydroxyoxolan-2-yl]methoxy]-2-[(4-iodophenyl)methyl]propanedioate is sourced from PubChem (CID 146276746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).