(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one

C13H18O2 — CID 135041010

IUPAC(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one
SMILESC=C1C2[C@@H]3CCC1(C)C(C)C[C@H]2OC3=O
InChIInChI=1S/C13H18O2/c1-7-6-10-11-8(2)13(7,3)5-4-9(11)12(14)15-10/h7,9-11H,2,4-6H2,1,3H3/t7?,9-,10+,11?,13?/m0/s1
InChIKeyOOZWPBBSWQJQIU-PYIWNATQSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds

About (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one

(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one (PubChem CID 135041010) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one.

Molecular Properties

Compound Name(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one
PubChem CID135041010
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one
SMILESC=C1C2[C@@H]3CCC1(C)C(C)C[C@H]2OC3=O
InChIInChI=1S/C13H18O2/c1-7-6-10-11-8(2)13(7,3)5-4-9(11)12(14)15-10/h7,9-11H,2,4-6H2,1,3H3/t7?,9-,10+,11?,13?/m0/s1
InChIKeyOOZWPBBSWQJQIU-PYIWNATQSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
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

(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol
CID 135041001
1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-one
CID 14706860
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(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
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657
(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione
CID 132574863
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
2,2-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 59863847
1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octane
CID 15560143
(8-hydroxy-3,5-dimethyl-4-methylidene-2-oxo-3a,4a,6,7,8,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-5-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162955553
5-hydroxy-3,3a-dimethyl-4-methylidene-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 14214945
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one?
The IUPAC name of (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one (CID 135041010) is (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one.
What is the SMILES notation for (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one?
The canonical SMILES for (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one is C=C1C2[C@@H]3CCC1(C)C(C)C[C@H]2OC3=O.
What is the InChIKey of (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one?
The InChIKey is OOZWPBBSWQJQIU-PYIWNATQSA-N. The full InChI is InChI=1S/C13H18O2/c1-7-6-10-11-8(2)13(7,3)5-4-9(11)12(14)15-10/h7,9-11H,2,4-6H2,1,3H3/t7?,9-,10+,11?,13?/m0/s1.
What are the key properties of (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one?
(4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one has a molecular weight of 206.28 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-one is sourced from PubChem (CID 135041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).