benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C21H29NO8 — CID 25242616

IUPACbenzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H](O)CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO8/c1-4-27-16(25)10-14-18-19(30-21(2,3)29-18)17(15(24)11-23)22(14)20(26)28-12-13-8-6-5-7-9-13/h5-9,14-15,17-19,23-24H,4,10-12H2,1-3H3/t14-,15-,17+,18-,19+/m1/s1
InChIKeyQWZKFZXSTFLIOA-FDMITFGQSA-N
MW423.46 g/mol
LogP1.20
Rot. Bonds7

About benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 25242616) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID25242616
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Namebenzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H](O)CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO8/c1-4-27-16(25)10-14-18-19(30-21(2,3)29-18)17(15(24)11-23)22(14)20(26)28-12-13-8-6-5-7-9-13/h5-9,14-15,17-19,23-24H,4,10-12H2,1-3H3/t14-,15-,17+,18-,19+/m1/s1
InChIKeyQWZKFZXSTFLIOA-FDMITFGQSA-N
XLogP1.20
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propanoate
CID 497036
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester
CID 497042
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721104
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 164671468
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
5-Benzyl 4-methyl 2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 496482
[(2R,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
CID 10762395
benzyl (4R)-4-[(2S,4R,5R)-4,5-dihydroxy-6-oxooxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11164423
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
Benzyl 6-(2-methoxy-2-oxoethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 46838371
2-(7-Phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid
CID 46838372

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 25242616) is benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCOC(=O)C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]([C@H](O)CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QWZKFZXSTFLIOA-FDMITFGQSA-N. The full InChI is InChI=1S/C21H29NO8/c1-4-27-16(25)10-14-18-19(30-21(2,3)29-18)17(15(24)11-23)22(14)20(26)28-12-13-8-6-5-7-9-13/h5-9,14-15,17-19,23-24H,4,10-12H2,1-3H3/t14-,15-,17+,18-,19+/m1/s1.
What are the key properties of benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 25242616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).