ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate

C13H18O4 — CID 14714181

IUPACethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@H]3OC(C)(C)O[C@H]3[C@@H]21
InChIInChI=1S/C13H18O4/c1-4-15-12(14)10-7-5-6-8-11(9(7)10)17-13(2,3)16-8/h5-11H,4H2,1-3H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyDEVLFTWDLKTCRP-KAMPLNKDSA-N
MW238.28 g/mol
LogP1.50
Rot. Bonds2

About ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate

ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate (PubChem CID 14714181) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate
PubChem CID14714181
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@H]3OC(C)(C)O[C@H]3[C@@H]21
InChIInChI=1S/C13H18O4/c1-4-15-12(14)10-7-5-6-8-11(9(7)10)17-13(2,3)16-8/h5-11H,4H2,1-3H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyDEVLFTWDLKTCRP-KAMPLNKDSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate with MolForge

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Related Compounds

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CID 70697849
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
(11-Methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 75012047
methyl 2-[(3aR,4S,6S,7aS)-4-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
CID 90672468
(11-Ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 3488093
[(1S,2S,6R,7S,9Z,11R)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 163018967
[(1S,2S,6R,7S,9Z,11R)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 163079861
methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate
CID 166447063
methyl (3aR,7R,7aS)-7-(fluoromethyl)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21727657
(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one
CID 11207903

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate?
The IUPAC name of ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate (CID 14714181) is ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C=C[C@H]3OC(C)(C)O[C@H]3[C@@H]21.
What is the InChIKey of ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate?
The InChIKey is DEVLFTWDLKTCRP-KAMPLNKDSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-15-12(14)10-7-5-6-8-11(9(7)10)17-13(2,3)16-8/h5-11H,4H2,1-3H3/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate?
ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 14714181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).