methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate

C14H20O4 — CID 102304030

IUPACmethyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@]13CC[C@H](C(C)C)C[C@@H]3OC2=O
InChIInChI=1S/C14H20O4/c1-8(2)9-4-5-13-7-14(13,11(15)17-3)12(16)18-10(13)6-9/h8-10H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
InChIKeyWCFKPFFYHMUMKE-DUBDDPSESA-N
MW252.31 g/mol
LogP1.92
Rot. Bonds2

About methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate

methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate (PubChem CID 102304030) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate
PubChem CID102304030
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@]13CC[C@H](C(C)C)C[C@@H]3OC2=O
InChIInChI=1S/C14H20O4/c1-8(2)9-4-5-13-7-14(13,11(15)17-3)12(16)18-10(13)6-9/h8-10H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
InChIKeyWCFKPFFYHMUMKE-DUBDDPSESA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate
CID 65088968
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868
1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one
CID 102493096
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
methyl 1-(4-chloroanilino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 63525579
methyl (1S,3aR,6aR)-1-[(1S)-1-iodopropyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165669
methyl (1R,4aS)-1-hydroxy-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 51356790
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate
CID 55106440
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169

Frequently Asked Questions

What is the IUPAC name of methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate?
The IUPAC name of methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate (CID 102304030) is methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate.
What is the SMILES notation for methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate?
The canonical SMILES for methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate is COC(=O)[C@@]12C[C@@]13CC[C@H](C(C)C)C[C@@H]3OC2=O.
What is the InChIKey of methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate?
The InChIKey is WCFKPFFYHMUMKE-DUBDDPSESA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)9-4-5-13-7-14(13,11(15)17-3)12(16)18-10(13)6-9/h8-10H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1.
What are the key properties of methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate?
methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate is sourced from PubChem (CID 102304030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).