benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate

C19H27NO7 — CID 10833704

IUPACbenzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate
SMILESCOCO[C@@H]1[C@@H](OCOC)CN2O[C@H](CC(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C19H27NO7/c1-22-12-25-17-10-20-16(19(17)26-13-23-2)8-15(27-20)9-18(21)24-11-14-6-4-3-5-7-14/h3-7,15-17,19H,8-13H2,1-2H3/t15-,16-,17-,19-/m0/s1
InChIKeyYCHLCTANARTSNK-DWRORGKVSA-N
MW381.43 g/mol
LogP1.49
Rot. Bonds10

About benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate

benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate (PubChem CID 10833704) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate
PubChem CID10833704
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Namebenzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate
SMILESCOCO[C@@H]1[C@@H](OCOC)CN2O[C@H](CC(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C19H27NO7/c1-22-12-25-17-10-20-16(19(17)26-13-23-2)8-15(27-20)9-18(21)24-11-14-6-4-3-5-7-14/h3-7,15-17,19H,8-13H2,1-2H3/t15-,16-,17-,19-/m0/s1
InChIKeyYCHLCTANARTSNK-DWRORGKVSA-N
XLogP1.49
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate 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
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
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
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
[(2S,3aS,4S,5R)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
CID 134883774
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate (CID 10833704) is benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate is COCO[C@@H]1[C@@H](OCOC)CN2O[C@H](CC(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate?
The InChIKey is YCHLCTANARTSNK-DWRORGKVSA-N. The full InChI is InChI=1S/C19H27NO7/c1-22-12-25-17-10-20-16(19(17)26-13-23-2)8-15(27-20)9-18(21)24-11-14-6-4-3-5-7-14/h3-7,15-17,19H,8-13H2,1-2H3/t15-,16-,17-,19-/m0/s1.
What are the key properties of benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate?
benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate has a molecular weight of 381.43 g/mol, XLogP of 1.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,3aS,4S,5S)-4,5-bis(methoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]acetate is sourced from PubChem (CID 10833704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).