(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one

C13H18O2 — CID 11974424

IUPAC(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one
SMILESCC(C)[C@H]1O[C@@]2(C=CC1=O)CC=CCC2
InChIInChI=1S/C13H18O2/c1-10(2)12-11(14)6-9-13(15-12)7-4-3-5-8-13/h3-4,6,9-10,12H,5,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyMVNIYPRLUFXGDD-OLZOCXBDSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds1

About (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one

(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one (PubChem CID 11974424) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one
PubChem CID11974424
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one
SMILESCC(C)[C@H]1O[C@@]2(C=CC1=O)CC=CCC2
InChIInChI=1S/C13H18O2/c1-10(2)12-11(14)6-9-13(15-12)7-4-3-5-8-13/h3-4,6,9-10,12H,5,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyMVNIYPRLUFXGDD-OLZOCXBDSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
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

Kcg 1
CID 126411
6-Methyl-4-(5-methyl-4-oxocyclohex-2-en-1-yl)oxycyclohex-2-en-1-one
CID 75166531
2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
Epoxydine A
CID 139583546
2-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 44351568
(2R,6S)-6-methyl-2-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 15038122
2-methyl-3-(5-oxo-2H-pyran-2-yl)propanal
CID 44351567
2-methyl-3-(6-methyl-5-oxo-2H-pyran-2-yl)propanal
CID 44351602
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
((4r,4'S,6s,6's)-4,4'-oxybis(6-methylcyclohex-2-en-1-one))
CID 157659968
6-Ethoxy-6-methyl-2-cyclohexenone
CID 537457

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one?
The IUPAC name of (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one (CID 11974424) is (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one.
What is the SMILES notation for (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one?
The canonical SMILES for (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one is CC(C)[C@H]1O[C@@]2(C=CC1=O)CC=CCC2.
What is the InChIKey of (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one?
The InChIKey is MVNIYPRLUFXGDD-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)12-11(14)6-9-13(15-12)7-4-3-5-8-13/h3-4,6,9-10,12H,5,7-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one?
(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one is sourced from PubChem (CID 11974424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).