(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H14O2 — CID 102306456

IUPAC(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C[C@H]2O[C@@H]1[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C10H14O2/c1-5-4-8-6(2)9(11)7(3)10(5)12-8/h4,6-8,10H,1-3H3/t6-,7-,8-,10+/m1/s1
InChIKeyDRIUCMHELIFJTA-DQUBFYRCSA-N
MW166.22 g/mol
LogP1.55
Rot. Bonds

About (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 102306456) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID102306456
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C[C@H]2O[C@@H]1[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C10H14O2/c1-5-4-8-6(2)9(11)7(3)10(5)12-8/h4,6-8,10H,1-3H3/t6-,7-,8-,10+/m1/s1
InChIKeyDRIUCMHELIFJTA-DQUBFYRCSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
CID 130360918
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
4,5-dimethyl-2,5-dihydrofuran-2-carboxylic acid
CID 55303275
(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one
CID 15275074
(1S,3R,5R,7R,8S,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-one
CID 125484788
(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene
CID 177388115
5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038259
(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038260
(5R,6R,7Z)-5,6,8-trimethyl-2,3,5,6-tetrahydrooxocin-4-one
CID 15830421
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one
CID 102160928

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 102306456) is (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1=C[C@H]2O[C@@H]1[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is DRIUCMHELIFJTA-DQUBFYRCSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-4-8-6(2)9(11)7(3)10(5)12-8/h4,6-8,10H,1-3H3/t6-,7-,8-,10+/m1/s1.
What are the key properties of (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-2,4,6-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 102306456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).