ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C17H31NO6 — CID 143887230

IUPACethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCC.CCCCC1OC[C@@]2(C(=O)OC)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C15H25NO6.C2H6/c1-4-5-6-11-16-12(18)10(7-8-17)14(2,20)15(16,9-22-11)13(19)21-3;1-2/h10-11,17,20H,4-9H2,1-3H3;1-2H3/t10-,11?,14-,15-;/m0./s1
InChIKeyJAKWPPLGBIFUMB-ZJQOABGASA-N
MW345.44 g/mol
LogP1.06
Rot. Bonds6

About ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 143887230) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Nameethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID143887230
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Nameethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCC.CCCCC1OC[C@@]2(C(=O)OC)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C15H25NO6.C2H6/c1-4-5-6-11-16-12(18)10(7-8-17)14(2,20)15(16,9-22-11)13(19)21-3;1-2/h10-11,17,20H,4-9H2,1-3H3;1-2H3/t10-,11?,14-,15-;/m0./s1
InChIKeyJAKWPPLGBIFUMB-ZJQOABGASA-N
XLogP1.06
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhex-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884729
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 (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339367
(3R,3aS,4R,6aS)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 90662143
(4R)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 362056
3a-Hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 494504
methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10758569
tert-butyl (6S,8R)-6-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 12176775

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 143887230) is ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CC.CCCCC1OC[C@@]2(C(=O)OC)N1C(=O)[C@H](CCO)[C@]2(C)O.
What is the InChIKey of ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is JAKWPPLGBIFUMB-ZJQOABGASA-N. The full InChI is InChI=1S/C15H25NO6.C2H6/c1-4-5-6-11-16-12(18)10(7-8-17)14(2,20)15(16,9-22-11)13(19)21-3;1-2/h10-11,17,20H,4-9H2,1-3H3;1-2H3/t10-,11?,14-,15-;/m0./s1.
What are the key properties of ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 143887230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).