(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione

C13H18O3 — CID 101456227

IUPAC(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC(C)=C[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C13H18O3/c1-7(2)6-12(4)10-8(3)9(14)13(12,5)11(15)16-10/h6,8,10H,1-5H3/t8-,10-,12+,13-/m0/s1
InChIKeyKVZFKYAUCIMSNO-ZDAZMGEQSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds1

About (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione

(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 101456227) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID101456227
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC(C)=C[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C13H18O3/c1-7(2)6-12(4)10-8(3)9(14)13(12,5)11(15)16-10/h6,8,10H,1-5H3/t8-,10-,12+,13-/m0/s1
InChIKeyKVZFKYAUCIMSNO-ZDAZMGEQSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 134136778
4-Acetyl-6-oxatricyclo(6.2.1.0(2,7))undec-9-ene-3,5-dione
CID 222174
(1S,4S,6R,7R)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 101456228
(E)-2-methyl-3-[(1S,4S,6R,7S)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]prop-2-enal
CID 101456234
(4R)-7-[(1E,3E,5Z)-6-iodo-2,4-dimethylhepta-1,3,5-trienyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 134940730
(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 134940731
(4R)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 134963767
(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
CID 134963807
(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 135009995
1,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylic acid, 2-(4-methylcyclohex-3-enyl)propyl ester
CID 565135
1-Propanone, 1-[3-(acetyloxy)bicyclo[2.2.1]hept-5-en-2-yl]-2-methyl-, (2-endo,3-exo)-
CID 575353
(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
CID 10538381

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 101456227) is (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione is CC(C)=C[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is KVZFKYAUCIMSNO-ZDAZMGEQSA-N. The full InChI is InChI=1S/C13H18O3/c1-7(2)6-12(4)10-8(3)9(14)13(12,5)11(15)16-10/h6,8,10H,1-5H3/t8-,10-,12+,13-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 222.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S)-4,6,7-trimethyl-7-(2-methylprop-1-enyl)-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 101456227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).