3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one

C15H22O5 — CID 101443930

IUPAC3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C)C(C2OCC(C)(C)CO2)=CC1=O
InChIInChI=1S/C15H22O5/c1-10-7-15(17-4,18-5)12(16)6-11(10)13-19-8-14(2,3)9-20-13/h6-7,13H,8-9H2,1-5H3
InChIKeyAXKFHCYPMKUSMZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.83
Rot. Bonds3

About 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one

3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one (PubChem CID 101443930) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
PubChem CID101443930
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C)C(C2OCC(C)(C)CO2)=CC1=O
InChIInChI=1S/C15H22O5/c1-10-7-15(17-4,18-5)12(16)6-11(10)13-19-8-14(2,3)9-20-13/h6-7,13H,8-9H2,1-5H3
InChIKeyAXKFHCYPMKUSMZ-UHFFFAOYSA-N
XLogP1.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one (CID 101443930) is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one is COC1(OC)C=C(C)C(C2OCC(C)(C)CO2)=CC1=O.
What is the InChIKey of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
The InChIKey is AXKFHCYPMKUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-10-7-15(17-4,18-5)12(16)6-11(10)13-19-8-14(2,3)9-20-13/h6-7,13H,8-9H2,1-5H3.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one?
3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one has a molecular weight of 282.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101443930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).