(5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one

C14H18O3 — CID 11096529

IUPAC(5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one
SMILESCC(=O)C1=C(O)C(=O)[C@@]2(C1)C(C)=CCC[C@@H]2C
InChIInChI=1S/C14H18O3/c1-8-5-4-6-9(2)14(8)7-11(10(3)15)12(16)13(14)17/h5,9,16H,4,6-7H2,1-3H3/t9-,14-/m0/s1
InChIKeyZGYGQNHEJBFKIN-XPTSAGLGSA-N
MW234.29 g/mol
LogP2.72
Rot. Bonds1

About (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one

(5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one (PubChem CID 11096529) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one.

Molecular Properties

Compound Name(5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one
PubChem CID11096529
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one
SMILESCC(=O)C1=C(O)C(=O)[C@@]2(C1)C(C)=CCC[C@@H]2C
InChIInChI=1S/C14H18O3/c1-8-5-4-6-9(2)14(8)7-11(10(3)15)12(16)13(14)17/h5,9,16H,4,6-7H2,1-3H3/t9-,14-/m0/s1
InChIKeyZGYGQNHEJBFKIN-XPTSAGLGSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one?
The IUPAC name of (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one (CID 11096529) is (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one.
What is the SMILES notation for (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one?
The canonical SMILES for (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one is CC(=O)C1=C(O)C(=O)[C@@]2(C1)C(C)=CCC[C@@H]2C.
What is the InChIKey of (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one?
The InChIKey is ZGYGQNHEJBFKIN-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-5-4-6-9(2)14(8)7-11(10(3)15)12(16)13(14)17/h5,9,16H,4,6-7H2,1-3H3/t9-,14-/m0/s1.
What are the key properties of (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one?
(5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one has a molecular weight of 234.29 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-acetyl-3-hydroxy-6,10-dimethylspiro[4.5]deca-2,9-dien-4-one is sourced from PubChem (CID 11096529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).