methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate

C20H35NO5 — CID 23628783

IUPACmethyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate
SMILESCOC(=O)C[C@H](O)CCCCCCCCC[C@H]1CC[C@H]2[C@H](C)OC(=O)N12
InChIInChI=1S/C20H35NO5/c1-15-18-13-12-16(21(18)20(24)26-15)10-8-6-4-3-5-7-9-11-17(22)14-19(23)25-2/h15-18,22H,3-14H2,1-2H3/t15-,16-,17+,18-/m0/s1
InChIKeyQFDKQRKMRLIITR-FJIDUMEYSA-N
MW369.50 g/mol
LogP3.79
Rot. Bonds12

About methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate

methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate (PubChem CID 23628783) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate.

Molecular Properties

Compound Namemethyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate
PubChem CID23628783
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Namemethyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate
SMILESCOC(=O)C[C@H](O)CCCCCCCCC[C@H]1CC[C@H]2[C@H](C)OC(=O)N12
InChIInChI=1S/C20H35NO5/c1-15-18-13-12-16(21(18)20(24)26-15)10-8-6-4-3-5-7-9-11-17(22)14-19(23)25-2/h15-18,22H,3-14H2,1-2H3/t15-,16-,17+,18-/m0/s1
InChIKeyQFDKQRKMRLIITR-FJIDUMEYSA-N
XLogP3.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate with MolForge

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Related Compounds

methyl 5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxopentanoate
CID 134853328
methyl (3R)-5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxypentanoate
CID 134853329
methyl 5-[4-(3-hydroxyoctyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate
CID 53978149
ethyl 5-[4-(3-hydroxynonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-2-yl]pentanoate
CID 70527273
2-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]oxolan-2-yl]acetic acid
CID 146218289
(5R,6R,7S,7aR)-6,7-dihydroxy-5-(13-hydroxy-10-oxotridecyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10523266
[(13R)-13-acetyloxy-13-[(5S,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-oxotridecyl] acetate
CID 10528394
(5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10596382
methyl (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoate
CID 10861246
(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]-1-methylpyrrolidin-2-yl]dodecanoic acid
CID 10958850
[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate
CID 11796834
(2R)-2-[(1R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl]propanoic acid
CID 21672999

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate?
The IUPAC name of methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate (CID 23628783) is methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate.
What is the SMILES notation for methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate?
The canonical SMILES for methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate is COC(=O)C[C@H](O)CCCCCCCCC[C@H]1CC[C@H]2[C@H](C)OC(=O)N12.
What is the InChIKey of methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate?
The InChIKey is QFDKQRKMRLIITR-FJIDUMEYSA-N. The full InChI is InChI=1S/C20H35NO5/c1-15-18-13-12-16(21(18)20(24)26-15)10-8-6-4-3-5-7-9-11-17(22)14-19(23)25-2/h15-18,22H,3-14H2,1-2H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate?
methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate has a molecular weight of 369.50 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate is sourced from PubChem (CID 23628783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).