(4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one

C13H16O3 — CID 134298321

IUPAC(4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one
SMILESCC(=O)C1=C[C@@]2(O1)C(C)=CC(=O)CC2(C)C
InChIInChI=1S/C13H16O3/c1-8-5-10(15)6-12(3,4)13(8)7-11(16-13)9(2)14/h5,7H,6H2,1-4H3/t13-/m1/s1
InChIKeyDSXIMJYKIAOVIQ-CYBMUJFWSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds1

About (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one

(4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one (PubChem CID 134298321) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one.

Molecular Properties

Compound Name(4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one
PubChem CID134298321
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one
SMILESCC(=O)C1=C[C@@]2(O1)C(C)=CC(=O)CC2(C)C
InChIInChI=1S/C13H16O3/c1-8-5-10(15)6-12(3,4)13(8)7-11(16-13)9(2)14/h5,7H,6H2,1-4H3/t13-/m1/s1
InChIKeyDSXIMJYKIAOVIQ-CYBMUJFWSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one?
The IUPAC name of (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one (CID 134298321) is (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one.
What is the SMILES notation for (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one?
The canonical SMILES for (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one is CC(=O)C1=C[C@@]2(O1)C(C)=CC(=O)CC2(C)C.
What is the InChIKey of (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one?
The InChIKey is DSXIMJYKIAOVIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-5-10(15)6-12(3,4)13(8)7-11(16-13)9(2)14/h5,7H,6H2,1-4H3/t13-/m1/s1.
What are the key properties of (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one?
(4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one has a molecular weight of 220.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-acetyl-5,5,9-trimethyl-1-oxaspiro[3.5]nona-2,8-dien-7-one is sourced from PubChem (CID 134298321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).