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

C11H18O — CID 57201556

IUPAC(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene
SMILESCC1=CC[C@H](C)C(C)(C)[C@@]12CO2
InChIInChI=1S/C11H18O/c1-8-5-6-9(2)11(7-12-11)10(8,3)4/h6,8H,5,7H2,1-4H3/t8-,11+/m0/s1
InChIKeyPBRQYFCLDBALHW-GZMMTYOYSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds

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

(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene (PubChem CID 57201556) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene.

Molecular Properties

Compound Name(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene
PubChem CID57201556
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene
SMILESCC1=CC[C@H](C)C(C)(C)[C@@]12CO2
InChIInChI=1S/C11H18O/c1-8-5-6-9(2)11(7-12-11)10(8,3)4/h6,8H,5,7H2,1-4H3/t8-,11+/m0/s1
InChIKeyPBRQYFCLDBALHW-GZMMTYOYSA-N
XLogP2.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene?
The IUPAC name of (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene (CID 57201556) is (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene.
What is the SMILES notation for (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene?
The canonical SMILES for (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene is CC1=CC[C@H](C)C(C)(C)[C@@]12CO2.
What is the InChIKey of (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene?
The InChIKey is PBRQYFCLDBALHW-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-5-6-9(2)11(7-12-11)10(8,3)4/h6,8H,5,7H2,1-4H3/t8-,11+/m0/s1.
What are the key properties of (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene?
(3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene has a molecular weight of 166.26 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4,4,5,8-tetramethyl-1-oxaspiro[2.5]oct-7-ene is sourced from PubChem (CID 57201556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).