methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate

C13H18O4 — CID 15922315

IUPACmethyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
SMILESCOC(=O)CC[C@]12C=C[C@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C13H18O4/c1-8-10-4-6-13(17-10,9(2)12(8)15)7-5-11(14)16-3/h4,6,8-10H,5,7H2,1-3H3/t8-,9-,10-,13-/m0/s1
InChIKeyPRMREHFYSWUPBQ-YVNDNENWSA-N
MW238.28 g/mol
LogP1.49
Rot. Bonds3

About methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate

methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate (PubChem CID 15922315) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
PubChem CID15922315
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
SMILESCOC(=O)CC[C@]12C=C[C@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C13H18O4/c1-8-10-4-6-13(17-10,9(2)12(8)15)7-5-11(14)16-3/h4,6,8-10H,5,7H2,1-3H3/t8-,9-,10-,13-/m0/s1
InChIKeyPRMREHFYSWUPBQ-YVNDNENWSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate with MolForge

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Related Compounds

Ethyl Didehydroplakortide Z
CID 10401631
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
Negombatoperoxide C/D
CID 46939507
(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate
CID 10039127
dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11198586
5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
CID 11370371
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
CID 12936455
2-[(1S,2R,5S)-1,5-diethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983171

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate (CID 15922315) is methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate is COC(=O)CC[C@]12C=C[C@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The InChIKey is PRMREHFYSWUPBQ-YVNDNENWSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-10-4-6-13(17-10,9(2)12(8)15)7-5-11(14)16-3/h4,6,8-10H,5,7H2,1-3H3/t8-,9-,10-,13-/m0/s1.
What are the key properties of methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate has a molecular weight of 238.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate is sourced from PubChem (CID 15922315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).