(3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene

C12H20O — CID 86745884

IUPAC(3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene
SMILESCC[C@H]1CC=C(C)[C@]2(CO2)C1(C)C
InChIInChI=1S/C12H20O/c1-5-10-7-6-9(2)12(8-13-12)11(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-,12+/m0/s1
InChIKeyLPLZFDYMOYTYRV-CMPLNLGQSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds1

About (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene

(3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene (PubChem CID 86745884) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene.

Molecular Properties

Compound Name(3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene
PubChem CID86745884
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene
SMILESCC[C@H]1CC=C(C)[C@]2(CO2)C1(C)C
InChIInChI=1S/C12H20O/c1-5-10-7-6-9(2)12(8-13-12)11(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-,12+/m0/s1
InChIKeyLPLZFDYMOYTYRV-CMPLNLGQSA-N
XLogP3.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran, 3,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990786
2H-Pyran, 5,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990785
Methyl piperitol
CID 12284330
(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene
CID 24848739
3-Methoxy-1,5,5-trimethylcyclohexene
CID 12233157
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
CID 585001
4,8,8-Trimethyl-1-oxaspiro[2.5]oct-4-ene
CID 11768771
(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene
CID 57201556
2-{6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl}oxirane
CID 130002937
6-Propan-2-yl-1-oxaspiro[2.5]oct-4-ene
CID 14758575
(3R)-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene
CID 642953
5,7,7-Trimethyl-1-oxaspiro[2.5]oct-4-ene
CID 10931633

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene?
The IUPAC name of (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene (CID 86745884) is (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene.
What is the SMILES notation for (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene?
The canonical SMILES for (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene is CC[C@H]1CC=C(C)[C@]2(CO2)C1(C)C.
What is the InChIKey of (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene?
The InChIKey is LPLZFDYMOYTYRV-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20O/c1-5-10-7-6-9(2)12(8-13-12)11(10,3)4/h6,10H,5,7-8H2,1-4H3/t10-,12+/m0/s1.
What are the key properties of (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene?
(3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene has a molecular weight of 180.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-ethyl-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-ene is sourced from PubChem (CID 86745884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).