3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide

C103H123BrIO36PS — CID 160777643

IUPAC3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide
SMILESCCO.CCOC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1OC.COc1ccccc1C(O)[C@@H](CO)C/C=C\CCC(=O)O.COc1ccccc1C1OC(=O)CC1C(=O)O.COc1ccccc1C=O.COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O.COc1ccccc1[C@H]1OC(O)C[C@@H]1CO.O=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CCC(=O)O1.O=S(=O)(O)O.[2H]CI.[Br-]
InChIInChI=1S/C22H21O2P.C16H22O5.C14H16O5.2C12H12O5.C12H16O4.C8H8O2.C4H4O3.C2H6O.CH3I.BrH.H2O4S/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-21-14-9-6-5-8-13(14)16(20)12(11-17)7-3-2-4-10-15(18)19;1-3-18-14(16)10-8-12(15)19-13(10)9-6-4-5-7-11(9)17-2;2*1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11;1-15-10-5-3-2-4-9(10)12-8(7-13)6-11(14)16-12;1-10-8-5-3-2-4-7(8)6-9;5-3-1-2-4(6)7-3;1-2-3;1-2;;1-5(2,3)4/h1-9,11-16H,10,17-18H2;2-3,5-6,8-9,12,16-17,20H,4,7,10-11H2,1H3,(H,18,19);4-7,10,13H,3,8H2,1-2H3;2*2-5,8,11H,6H2,1H3,(H,14,15);2-5,8,11-14H,6-7H2,1H3;2-6H,1H3;1-2H2;3H,2H2,1H3;1H3;1H;(H2,1,2,3,4)/b;3-2-;;;;;;;;;;/t;12-,16?;10-,13+;8-,11+;;8-,11?,12+;;;;;;/m.100.1....../s1/i;;;;;;;;;1D;;
InChIKeyGTMKBYLZZHHYFP-SEDQWQTLSA-N
MW2207.94 g/mol
LogP10.47
Rot. Bonds31

About 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide

3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide (PubChem CID 160777643) has the molecular formula C103H123BrIO36PS and a molecular weight of 2207.94 g/mol. Its IUPAC name is 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide.

Molecular Properties

Compound Name3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide
PubChem CID160777643
Molecular FormulaC103H123BrIO36PS
Molecular Weight2207.94 g/mol
Exact Mass2205.55
IUPAC Name3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide
SMILESCCO.CCOC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1OC.COc1ccccc1C(O)[C@@H](CO)C/C=C\CCC(=O)O.COc1ccccc1C1OC(=O)CC1C(=O)O.COc1ccccc1C=O.COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O.COc1ccccc1[C@H]1OC(O)C[C@@H]1CO.O=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CCC(=O)O1.O=S(=O)(O)O.[2H]CI.[Br-]
InChIInChI=1S/C22H21O2P.C16H22O5.C14H16O5.2C12H12O5.C12H16O4.C8H8O2.C4H4O3.C2H6O.CH3I.BrH.H2O4S/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-21-14-9-6-5-8-13(14)16(20)12(11-17)7-3-2-4-10-15(18)19;1-3-18-14(16)10-8-12(15)19-13(10)9-6-4-5-7-11(9)17-2;2*1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11;1-15-10-5-3-2-4-9(10)12-8(7-13)6-11(14)16-12;1-10-8-5-3-2-4-7(8)6-9;5-3-1-2-4(6)7-3;1-2-3;1-2;;1-5(2,3)4/h1-9,11-16H,10,17-18H2;2-3,5-6,8-9,12,16-17,20H,4,7,10-11H2,1H3,(H,18,19);4-7,10,13H,3,8H2,1-2H3;2*2-5,8,11H,6H2,1H3,(H,14,15);2-5,8,11-14H,6-7H2,1H3;2-6H,1H3;1-2H2;3H,2H2,1H3;1H3;1H;(H2,1,2,3,4)/b;3-2-;;;;;;;;;;/t;12-,16?;10-,13+;8-,11+;;8-,11?,12+;;;;;;/m.100.1....../s1/i;;;;;;;;;1D;;
InChIKeyGTMKBYLZZHHYFP-SEDQWQTLSA-N
XLogP10.47
TPSA555.20 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.94
LogP ≤ 510.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide?
The IUPAC name of 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide (CID 160777643) is 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide.
What is the SMILES notation for 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide?
The canonical SMILES for 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide is CCO.CCOC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1OC.COc1ccccc1C(O)[C@@H](CO)C/C=C\CCC(=O)O.COc1ccccc1C1OC(=O)CC1C(=O)O.COc1ccccc1C=O.COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O.COc1ccccc1[C@H]1OC(O)C[C@@H]1CO.O=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CCC(=O)O1.O=S(=O)(O)O.[2H]CI.[Br-].
What is the InChIKey of 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide?
The InChIKey is GTMKBYLZZHHYFP-SEDQWQTLSA-N. The full InChI is InChI=1S/C22H21O2P.C16H22O5.C14H16O5.2C12H12O5.C12H16O4.C8H8O2.C4H4O3.C2H6O.CH3I.BrH.H2O4S/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-21-14-9-6-5-8-13(14)16(20)12(11-17)7-3-2-4-10-15(18)19;1-3-18-14(16)10-8-12(15)19-13(10)9-6-4-5-7-11(9)17-2;2*1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11;1-15-10-5-3-2-4-9(10)12-8(7-13)6-11(14)16-12;1-10-8-5-3-2-4-7(8)6-9;5-3-1-2-4(6)7-3;1-2-3;1-2;;1-5(2,3)4/h1-9,11-16H,10,17-18H2;2-3,5-6,8-9,12,16-17,20H,4,7,10-11H2,1H3,(H,18,19);4-7,10,13H,3,8H2,1-2H3;2*2-5,8,11H,6H2,1H3,(H,14,15);2-5,8,11-14H,6-7H2,1H3;2-6H,1H3;1-2H2;3H,2H2,1H3;1H3;1H;(H2,1,2,3,4)/b;3-2-;;;;;;;;;;/t;12-,16?;10-,13+;8-,11+;;8-,11?,12+;;;;;;/m.100.1....../s1/i;;;;;;;;;1D;;.
What are the key properties of 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide?
3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide has a molecular weight of 2207.94 g/mol, XLogP of 10.47, 31 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide is sourced from PubChem (CID 160777643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).