(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one

C12H18O2 — CID 164676847

IUPAC(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one
SMILESC[C@H]1CC[C@@]2(C=CC(=O)CC2(C)C)O1
InChIInChI=1S/C12H18O2/c1-9-4-6-12(14-9)7-5-10(13)8-11(12,2)3/h5,7,9H,4,6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyCDSDAQNEGRVTRX-CABZTGNLSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds

About (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one

(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one (PubChem CID 164676847) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one
PubChem CID164676847
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one
SMILESC[C@H]1CC[C@@]2(C=CC(=O)CC2(C)C)O1
InChIInChI=1S/C12H18O2/c1-9-4-6-12(14-9)7-5-10(13)8-11(12,2)3/h5,7,9H,4,6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyCDSDAQNEGRVTRX-CABZTGNLSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Theaspirone A
CID 5321925
3,4-Dehydrotheaspirone
CID 10262398
2-Hydroxyisodavanone D
CID 12132773
Hydroxydavanone
CID 5477854
trans-Hydroxydavanone
CID 102441806
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
4-Hepten-3-one, 2-[(2S,5R)-5-ethenyltetrahydro-5-methyl-2-furanyl]-6-hydroxy-6-methyl-, (2R,4E)-
CID 71744967
(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 12132774
(-)-Theaspirone
CID 12443396
(E,2R)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 20839480
(E)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 101652686

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one?
The IUPAC name of (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one (CID 164676847) is (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one?
The canonical SMILES for (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one is C[C@H]1CC[C@@]2(C=CC(=O)CC2(C)C)O1.
What is the InChIKey of (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one?
The InChIKey is CDSDAQNEGRVTRX-CABZTGNLSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-4-6-12(14-9)7-5-10(13)8-11(12,2)3/h5,7,9H,4,6,8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one?
(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 164676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).