(5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one

C14H22O2 — CID 102361784

IUPAC(5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one
SMILESCCCC[C@@H]1C(=O)C=C[C@]12CCC(C)(C)O2
InChIInChI=1S/C14H22O2/c1-4-5-6-11-12(15)7-8-14(11)10-9-13(2,3)16-14/h7-8,11H,4-6,9-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyYPDIICVSLVLEAD-RISCZKNCSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds3

About (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one

(5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one (PubChem CID 102361784) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one.

Molecular Properties

Compound Name(5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one
PubChem CID102361784
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one
SMILESCCCC[C@@H]1C(=O)C=C[C@]12CCC(C)(C)O2
InChIInChI=1S/C14H22O2/c1-4-5-6-11-12(15)7-8-14(11)10-9-13(2,3)16-14/h7-8,11H,4-6,9-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyYPDIICVSLVLEAD-RISCZKNCSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Hydroxyisodavanone D
CID 12132773
Hydroxydavanone
CID 5477854
trans-Hydroxydavanone
CID 102441806
(-)-(4S,8S)-foedanolide
CID 102144600
(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
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
(E,2S)-2-[(2S,5R)-5-ethenyl-2,5-dimethyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 10378258
(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

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one?
The IUPAC name of (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one (CID 102361784) is (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one.
What is the SMILES notation for (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one?
The canonical SMILES for (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one is CCCC[C@@H]1C(=O)C=C[C@]12CCC(C)(C)O2.
What is the InChIKey of (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one?
The InChIKey is YPDIICVSLVLEAD-RISCZKNCSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-11-12(15)7-8-14(11)10-9-13(2,3)16-14/h7-8,11H,4-6,9-10H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one?
(5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-butyl-2,2-dimethyl-1-oxaspiro[4.4]non-6-en-8-one is sourced from PubChem (CID 102361784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).