(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one

C12H14O3 — CID 134968947

IUPAC(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESCC(=O)C[C@@H]1CCC2(C=CC(=O)C=C2)O1
InChIInChI=1S/C12H14O3/c1-9(13)8-11-4-7-12(15-11)5-2-10(14)3-6-12/h2-3,5-6,11H,4,7-8H2,1H3/t11-/m0/s1
InChIKeyDTYVKSJBZXYJLV-NSHDSACASA-N
MW206.24 g/mol
LogP1.58
Rot. Bonds2

About (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one

(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 134968947) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID134968947
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESCC(=O)C[C@@H]1CCC2(C=CC(=O)C=C2)O1
InChIInChI=1S/C12H14O3/c1-9(13)8-11-4-7-12(15-11)5-2-10(14)3-6-12/h2-3,5-6,11H,4,7-8H2,1H3/t11-/m0/s1
InChIKeyDTYVKSJBZXYJLV-NSHDSACASA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
(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
(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 162952149
(E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441805
1-Oxaspiro[4.5]dec-6-en-8-one
CID 13511803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one (CID 134968947) is (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one is CC(=O)C[C@@H]1CCC2(C=CC(=O)C=C2)O1.
What is the InChIKey of (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is DTYVKSJBZXYJLV-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)8-11-4-7-12(15-11)5-2-10(14)3-6-12/h2-3,5-6,11H,4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one?
(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 206.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 134968947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).