[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate

C14H20O2 — CID 10585024

IUPAC[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
SMILESC=C1CCC=C[C@H]2[C@@H]1CC[C@@]2(C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-10-6-4-5-7-13-12(10)8-9-14(13,3)16-11(2)15/h5,7,12-13H,1,4,6,8-9H2,2-3H3/t12-,13+,14-/m1/s1
InChIKeyVUGISWSUOFEMJV-HZSPNIEDSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds1

About [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate

[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate (PubChem CID 10585024) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
PubChem CID10585024
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
SMILESC=C1CCC=C[C@H]2[C@@H]1CC[C@@]2(C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-10-6-4-5-7-13-12(10)8-9-14(13,3)16-11(2)15/h5,7,12-13H,1,4,6,8-9H2,2-3H3/t12-,13+,14-/m1/s1
InChIKeyVUGISWSUOFEMJV-HZSPNIEDSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 10910137
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 3086398
[(1R,2S,3S)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 70179053
(1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl) acetate
CID 21156163
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
CID 5281514
[(1R,2R,5S,9S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10067215
1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylidene-1-bicyclo[7.2.0]undec-4-enyl]ethanone
CID 20841383
[(1S,5Z,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 162917039

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
The IUPAC name of [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate (CID 10585024) is [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
The canonical SMILES for [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate is C=C1CCC=C[C@H]2[C@@H]1CC[C@@]2(C)OC(C)=O.
What is the InChIKey of [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
The InChIKey is VUGISWSUOFEMJV-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-6-4-5-7-13-12(10)8-9-14(13,3)16-11(2)15/h5,7,12-13H,1,4,6,8-9H2,2-3H3/t12-,13+,14-/m1/s1.
What are the key properties of [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate?
[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate has a molecular weight of 220.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate is sourced from PubChem (CID 10585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).