[(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate

C13H20O3 — CID 102181235

IUPAC[(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate
SMILESC=C1C(C)(C)[C@@H](C(C)C)[C@H]2O[C@@]12OC(C)=O
InChIInChI=1S/C13H20O3/c1-7(2)10-11-13(16-11,15-9(4)14)8(3)12(10,5)6/h7,10-11H,3H2,1-2,4-6H3/t10-,11+,13-/m0/s1
InChIKeyAEYUKAYAGZNSSB-LOWVWBTDSA-N
MW224.30 g/mol
LogP2.51
Rot. Bonds2

About [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate

[(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate (PubChem CID 102181235) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate
PubChem CID102181235
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate
SMILESC=C1C(C)(C)[C@@H](C(C)C)[C@H]2O[C@@]12OC(C)=O
InChIInChI=1S/C13H20O3/c1-7(2)10-11-13(16-11,15-9(4)14)8(3)12(10,5)6/h7,10-11H,3H2,1-2,4-6H3/t10-,11+,13-/m0/s1
InChIKeyAEYUKAYAGZNSSB-LOWVWBTDSA-N
XLogP2.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethyl-3-methylidenecyclopropyl)ethanone
CID 12754424
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
(1-ethenyl-2-propan-2-ylcyclohexyl) acetate
CID 13293649
[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 135224019
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate
CID 163064926
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 23427548
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
[(1R,2R,3R,5S,7R,8S,9S,10R,11S,14R)-5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 163113786
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
(5,14-diacetyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) acetate
CID 163113785

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate?
The IUPAC name of [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate (CID 102181235) is [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate?
The canonical SMILES for [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate is C=C1C(C)(C)[C@@H](C(C)C)[C@H]2O[C@@]12OC(C)=O.
What is the InChIKey of [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate?
The InChIKey is AEYUKAYAGZNSSB-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H20O3/c1-7(2)10-11-13(16-11,15-9(4)14)8(3)12(10,5)6/h7,10-11H,3H2,1-2,4-6H3/t10-,11+,13-/m0/s1.
What are the key properties of [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate?
[(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate has a molecular weight of 224.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-3,3-dimethyl-2-methylidene-4-propan-2-yl-6-oxabicyclo[3.1.0]hexan-1-yl] acetate is sourced from PubChem (CID 102181235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).