(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]

C15H24O — CID 100984563

IUPAC(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]
SMILESCC1=CC[C@]2(CC1)O[C@@H]1CC[C@@]2(C)C1(C)C
InChIInChI=1S/C15H24O/c1-11-5-9-15(10-6-11)14(4)8-7-12(16-15)13(14,2)3/h5,12H,6-10H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyQRUAVJVQEAJXPT-VHDGCEQUSA-N
MW220.36 g/mol
LogP4.08
Rot. Bonds

About (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]

(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene] (PubChem CID 100984563) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene].

Molecular Properties

Compound Name(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]
PubChem CID100984563
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]
SMILESCC1=CC[C@]2(CC1)O[C@@H]1CC[C@@]2(C)C1(C)C
InChIInChI=1S/C15H24O/c1-11-5-9-15(10-6-11)14(4)8-7-12(16-15)13(14,2)3/h5,12H,6-10H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyQRUAVJVQEAJXPT-VHDGCEQUSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]?
The IUPAC name of (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene] (CID 100984563) is (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene].
What is the SMILES notation for (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]?
The canonical SMILES for (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene] is CC1=CC[C@]2(CC1)O[C@@H]1CC[C@@]2(C)C1(C)C.
What is the InChIKey of (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]?
The InChIKey is QRUAVJVQEAJXPT-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H24O/c1-11-5-9-15(10-6-11)14(4)8-7-12(16-15)13(14,2)3/h5,12H,6-10H2,1-4H3/t12-,14+,15-/m1/s1.
What are the key properties of (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]?
(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene] has a molecular weight of 220.36 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene] is sourced from PubChem (CID 100984563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).