(5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one

C12H18O2 — CID 11287018

IUPAC(5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
SMILESC[C@H]1C=C[C@]2(CC1)OC(=O)CC2(C)C
InChIInChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)11(2,3)8-10(13)14-12/h4,6,9H,5,7-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyNJKGWEWHXBWALN-JOYOIKCWSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds

About (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one

(5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one (PubChem CID 11287018) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one.

Molecular Properties

Compound Name(5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
PubChem CID11287018
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
SMILESC[C@H]1C=C[C@]2(CC1)OC(=O)CC2(C)C
InChIInChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)11(2,3)8-10(13)14-12/h4,6,9H,5,7-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyNJKGWEWHXBWALN-JOYOIKCWSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The IUPAC name of (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one (CID 11287018) is (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one.
What is the SMILES notation for (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The canonical SMILES for (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one is C[C@H]1C=C[C@]2(CC1)OC(=O)CC2(C)C.
What is the InChIKey of (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
The InChIKey is NJKGWEWHXBWALN-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)11(2,3)8-10(13)14-12/h4,6,9H,5,7-8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one?
(5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-4,4,8-trimethyl-1-oxaspiro[4.5]dec-6-en-2-one is sourced from PubChem (CID 11287018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).