(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate

C17H26O3 — CID 12832902

IUPAC(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
SMILESC=C1C2C(OC(C)=O)OCC3C2C(C(C)C)CCC13C
InChIInChI=1S/C17H26O3/c1-9(2)12-6-7-17(5)10(3)14-15(12)13(17)8-19-16(14)20-11(4)18/h9,12-16H,3,6-8H2,1-2,4-5H3
InChIKeyBHNYMYQNGBBUAD-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.40
Rot. Bonds2

About (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate

(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate (PubChem CID 12832902) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate.

Molecular Properties

Compound Name(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
PubChem CID12832902
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
SMILESC=C1C2C(OC(C)=O)OCC3C2C(C(C)C)CCC13C
InChIInChI=1S/C17H26O3/c1-9(2)12-6-7-17(5)10(3)14-15(12)13(17)8-19-16(14)20-11(4)18/h9,12-16H,3,6-8H2,1-2,4-5H3
InChIKeyBHNYMYQNGBBUAD-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-yloxan-2-yl) acetate
CID 91983932
1,5-dimethyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecane
CID 616199
(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one
CID 177452385
[(1R,4R,5R,6R,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-6-bicyclo[3.2.1]octanyl]methanol
CID 134715067
[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate
CID 162816900
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
(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
[(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
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(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

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate?
The IUPAC name of (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate (CID 12832902) is (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate.
What is the SMILES notation for (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate?
The canonical SMILES for (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate is C=C1C2C(OC(C)=O)OCC3C2C(C(C)C)CCC13C.
What is the InChIKey of (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate?
The InChIKey is BHNYMYQNGBBUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-9(2)12-6-7-17(5)10(3)14-15(12)13(17)8-19-16(14)20-11(4)18/h9,12-16H,3,6-8H2,1-2,4-5H3.
What are the key properties of (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate?
(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate has a molecular weight of 278.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate is sourced from PubChem (CID 12832902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).