2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one

C14H18O4 — CID 159077258

IUPAC2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one
SMILESCC1=C(O)OC2(C=CC(C)CC(C)C=C2)OC1=O
InChIInChI=1S/C14H18O4/c1-9-4-6-14(7-5-10(2)8-9)17-12(15)11(3)13(16)18-14/h4-7,9-10,15H,8H2,1-3H3
InChIKeyKAKGEQATHLHSNA-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.83
Rot. Bonds

About 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one

2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one (PubChem CID 159077258) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one.

Molecular Properties

Compound Name2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one
PubChem CID159077258
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one
SMILESCC1=C(O)OC2(C=CC(C)CC(C)C=C2)OC1=O
InChIInChI=1S/C14H18O4/c1-9-4-6-14(7-5-10(2)8-9)17-12(15)11(3)13(16)18-14/h4-7,9-10,15H,8H2,1-3H3
InChIKeyKAKGEQATHLHSNA-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one?
The IUPAC name of 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one (CID 159077258) is 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one.
What is the SMILES notation for 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one?
The canonical SMILES for 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one is CC1=C(O)OC2(C=CC(C)CC(C)C=C2)OC1=O.
What is the InChIKey of 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one?
The InChIKey is KAKGEQATHLHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-4-6-14(7-5-10(2)8-9)17-12(15)11(3)13(16)18-14/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one?
2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one has a molecular weight of 250.29 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,9,11-trimethyl-1,5-dioxaspiro[5.7]trideca-2,7,12-trien-4-one is sourced from PubChem (CID 159077258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).