methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate

C13H19NO6 — CID 147510023

IUPACmethyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C)N1C(=O)C1(C[C@@H]1CO)[C@]2(C)O
InChIInChI=1S/C13H19NO6/c1-7-14-9(16)12(4-8(12)5-15)11(2,18)13(14,6-20-7)10(17)19-3/h7-8,15,18H,4-6H2,1-3H3/t7-,8-,11+,12?,13+/m1/s1
InChIKeyFJCQEDRIURWNMC-FLRREXDLSA-N
MW285.30 g/mol
LogP-1.13
Rot. Bonds2

About methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate

methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate (PubChem CID 147510023) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
PubChem CID147510023
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namemethyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C)N1C(=O)C1(C[C@@H]1CO)[C@]2(C)O
InChIInChI=1S/C13H19NO6/c1-7-14-9(16)12(4-8(12)5-15)11(2,18)13(14,6-20-7)10(17)19-3/h7-8,15,18H,4-6H2,1-3H3/t7-,8-,11+,12?,13+/m1/s1
InChIKeyFJCQEDRIURWNMC-FLRREXDLSA-N
XLogP-1.13
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 135017154
tert-butyl (6S,8R)-6-hydroxy-6-(2-methoxy-2-oxoethyl)-5-oxo-1,2,3,7-tetrahydropyrrolizine-8-carboxylate
CID 12176796
methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 46703134
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46703272
methyl (3R,6R,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-3,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872152
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872224
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500156
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 58500159
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88259075

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate?
The IUPAC name of methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate (CID 147510023) is methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate.
What is the SMILES notation for methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate?
The canonical SMILES for methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate is COC(=O)[C@]12CO[C@H](C)N1C(=O)C1(C[C@@H]1CO)[C@]2(C)O.
What is the InChIKey of methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate?
The InChIKey is FJCQEDRIURWNMC-FLRREXDLSA-N. The full InChI is InChI=1S/C13H19NO6/c1-7-14-9(16)12(4-8(12)5-15)11(2,18)13(14,6-20-7)10(17)19-3/h7-8,15,18H,4-6H2,1-3H3/t7-,8-,11+,12?,13+/m1/s1.
What are the key properties of methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate?
methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate has a molecular weight of 285.30 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate is sourced from PubChem (CID 147510023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).