(1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene

C15H24O2 — CID 15372999

IUPAC(1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
SMILESCC1=C[C@H]2OO[C@H]1C[C@@H]2[C@]1(C)CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-10-8-13-11(9-12(10)16-17-13)15(4)7-5-6-14(15,2)3/h8,11-13H,5-7,9H2,1-4H3/t11-,12-,13+,15-/m0/s1
InChIKeyQUOPFVBLFJCQJL-XPCVCDNBSA-N
MW236.35 g/mol
LogP3.87
Rot. Bonds1

About (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene

(1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene (PubChem CID 15372999) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name(1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
PubChem CID15372999
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
SMILESCC1=C[C@H]2OO[C@H]1C[C@@H]2[C@]1(C)CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-10-8-13-11(9-12(10)16-17-13)15(4)7-5-6-14(15,2)3/h8,11-13H,5-7,9H2,1-4H3/t11-,12-,13+,15-/m0/s1
InChIKeyQUOPFVBLFJCQJL-XPCVCDNBSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene with MolForge

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Related Compounds

(5S)-2-methyl-5-[(1R)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene
CID 162895919
2-[2-(1,2,2-trimethylcyclopentyl)cyclopropyl]propan-1-ol
CID 175543659
(1R,6R,7S,11S)-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 15546633
2,2,6-trimethyl-10-methylidenetricyclo[5.3.1.01,6]undecan-9-ol
CID 534645
(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
CID 14705520
(1R,2S,7S,8S,9S,10S)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
CID 98459467
(1R,2R,7R,8S,9S,10R)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
CID 138394874
1,2,6,8-tetramethyltricyclo[5.3.1.02,6]undec-8-ene
CID 524193
(1R,2R,6S)-1,2,6,8-tetramethyltricyclo[5.3.1.02,6]undec-8-ene
CID 6427471
(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162845442
7-methyl-5,8-dioxaspiro[3.4]oct-6-ene
CID 134935672
(1R,6S,10R)-5,5,9,10-tetramethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
CID 15966563

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene?
The IUPAC name of (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene (CID 15372999) is (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene is CC1=C[C@H]2OO[C@H]1C[C@@H]2[C@]1(C)CCCC1(C)C.
What is the InChIKey of (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene?
The InChIKey is QUOPFVBLFJCQJL-XPCVCDNBSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-8-13-11(9-12(10)16-17-13)15(4)7-5-6-14(15,2)3/h8,11-13H,5-7,9H2,1-4H3/t11-,12-,13+,15-/m0/s1.
What are the key properties of (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene?
(1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene has a molecular weight of 236.35 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-5-methyl-7-[(1S)-1,2,2-trimethylcyclopentyl]-2,3-dioxabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 15372999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).