2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol

C15H24O4 — CID 127054544

IUPAC2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol
SMILESCC1=CC(O)C(C)(C2(C)CCC(O)C23CO3)C(O)C1
InChIInChI=1S/C15H24O4/c1-9-6-11(17)14(3,12(18)7-9)13(2)5-4-10(16)15(13)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3
InChIKeyJIBGSKYRKXOKIX-UHFFFAOYSA-N
MW268.35 g/mol
LogP0.99
Rot. Bonds1

About 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol

2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol (PubChem CID 127054544) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol
PubChem CID127054544
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol
SMILESCC1=CC(O)C(C)(C2(C)CCC(O)C23CO3)C(O)C1
InChIInChI=1S/C15H24O4/c1-9-6-11(17)14(3,12(18)7-9)13(2)5-4-10(16)15(13)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3
InChIKeyJIBGSKYRKXOKIX-UHFFFAOYSA-N
XLogP0.99
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol?
The IUPAC name of 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol (CID 127054544) is 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol?
The canonical SMILES for 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol is CC1=CC(O)C(C)(C2(C)CCC(O)C23CO3)C(O)C1.
What is the InChIKey of 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol?
The InChIKey is JIBGSKYRKXOKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-6-11(17)14(3,12(18)7-9)13(2)5-4-10(16)15(13)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3.
What are the key properties of 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol?
2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol has a molecular weight of 268.35 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 127054544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).