[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

C12H18O3 — CID 102203535

IUPAC[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESC=C(C)[C@H]1C[C@@H](OC(C)=O)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C12H18O3/c1-7(2)9-5-10(14-8(3)13)12(4)11(6-9)15-12/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+,12-/m0/s1
InChIKeyANZAWKTYWQYILZ-QCNOEVLYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 102203535) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID102203535
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESC=C(C)[C@H]1C[C@@H](OC(C)=O)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C12H18O3/c1-7(2)9-5-10(14-8(3)13)12(4)11(6-9)15-12/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+,12-/m0/s1
InChIKeyANZAWKTYWQYILZ-QCNOEVLYSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
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'}

Analyze [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate with MolForge

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Related Compounds

[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102203536
tert-butyl-dimethyl-[[(1R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]silane
CID 87652053
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162949645
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
methyl 2-[(1S,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 24970577
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
CID 11321770
butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 155540284
[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162993908
[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 102392360
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 102203535) is [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is C=C(C)[C@H]1C[C@@H](OC(C)=O)[C@]2(C)O[C@@H]2C1.
What is the InChIKey of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is ANZAWKTYWQYILZ-QCNOEVLYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)9-5-10(14-8(3)13)12(4)11(6-9)15-12/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 102203535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).