(1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one

C10H14O2 — CID 132606509

IUPAC(1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one
SMILESCC1=CCC(=O)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-7-3-4-9(11)10(2)6-5-8(7)12-10/h3,8H,4-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyURVQNUNTZYHZRL-WCBMZHEXSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds

About (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one

(1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one (PubChem CID 132606509) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one.

Molecular Properties

Compound Name(1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one
PubChem CID132606509
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one
SMILESCC1=CCC(=O)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-7-3-4-9(11)10(2)6-5-8(7)12-10/h3,8H,4-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyURVQNUNTZYHZRL-WCBMZHEXSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
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

1-[(2R,3aS,7aS)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
CID 11149023
11-Oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130036435
(1S,7R)-11-oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130985797
(1R,7R)-11-oxatricyclo[5.3.1.01,5]undec-4-en-8-one
CID 134864360
(1R,8R)-12-oxatricyclo[6.3.1.01,6]dodec-5-en-9-one
CID 135036944
(4E,8E,11E,13R,15R)-4,8,12,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8,11-triene-15-carbaldehyde
CID 24204792
4-Oxatricyclo[3.3.0.0(2,8)]oct-6-ene, 3-acetyl-3-methyl-
CID 539222
1-[(1R,6S)-5-methyl-10-oxabicyclo[4.3.1]dec-4-en-1-yl]ethanone
CID 101714982
(12Z)-14-oxatricyclo[6.5.1.02,7]tetradeca-5,12-dien-9-one
CID 162690505
4-[2,5-Bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one
CID 166766062
2,3-Didecyl-2-pentoxycyclopent-3-en-1-one
CID 174407923
3-Methyl-1-(6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-yl)butan-1-one
CID 85416338

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one?
The IUPAC name of (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one (CID 132606509) is (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one.
What is the SMILES notation for (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one?
The canonical SMILES for (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one is CC1=CCC(=O)[C@@]2(C)CC[C@@H]1O2.
What is the InChIKey of (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one?
The InChIKey is URVQNUNTZYHZRL-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-4-9(11)10(2)6-5-8(7)12-10/h3,8H,4-6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one?
(1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1,5-dimethyl-9-oxabicyclo[4.2.1]non-4-en-2-one is sourced from PubChem (CID 132606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).