2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one

C15H22O3 — CID 162815203

IUPAC2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one
SMILESCC1=C(O)C(=O)CC(C)(C)C12CC=C(CO)CC2
InChIInChI=1S/C15H22O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,16,18H,5-9H2,1-3H3
InChIKeyWYRZSGDQHHYAMD-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.91
Rot. Bonds1

About 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one

2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one (PubChem CID 162815203) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one.

Molecular Properties

Compound Name2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one
PubChem CID162815203
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one
SMILESCC1=C(O)C(=O)CC(C)(C)C12CC=C(CO)CC2
InChIInChI=1S/C15H22O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,16,18H,5-9H2,1-3H3
InChIKeyWYRZSGDQHHYAMD-UHFFFAOYSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one?
The IUPAC name of 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one (CID 162815203) is 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one.
What is the SMILES notation for 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one?
The canonical SMILES for 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one is CC1=C(O)C(=O)CC(C)(C)C12CC=C(CO)CC2.
What is the InChIKey of 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one?
The InChIKey is WYRZSGDQHHYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,16,18H,5-9H2,1-3H3.
What are the key properties of 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one?
2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-9-(hydroxymethyl)-1,5,5-trimethylspiro[5.5]undeca-1,9-dien-3-one is sourced from PubChem (CID 162815203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).