6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one

C21H30O6 — CID 102255916

IUPAC6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one
SMILESC=CC(C)(C)OC1(OC(C)(C)C=C)C(=O)C2=C(C=C1OC)COC(C)(C)O2
InChIInChI=1S/C21H30O6/c1-10-18(3,4)26-21(27-19(5,6)11-2)15(23-9)12-14-13-24-20(7,8)25-16(14)17(21)22/h10-12H,1-2,13H2,3-9H3
InChIKeyNWUMJZICXDKUDV-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.80
Rot. Bonds7

About 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one

6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one (PubChem CID 102255916) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one.

Molecular Properties

Compound Name6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one
PubChem CID102255916
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one
SMILESC=CC(C)(C)OC1(OC(C)(C)C=C)C(=O)C2=C(C=C1OC)COC(C)(C)O2
InChIInChI=1S/C21H30O6/c1-10-18(3,4)26-21(27-19(5,6)11-2)15(23-9)12-14-13-24-20(7,8)25-16(14)17(21)22/h10-12H,1-2,13H2,3-9H3
InChIKeyNWUMJZICXDKUDV-UHFFFAOYSA-N
XLogP3.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one with MolForge

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Launch Full Analysis

Related Compounds

7-(2-Methoxyethoxymethoxy)-2,2-dimethyl-6-(3-methylbut-2-enyl)chromene-5,8-dione
CID 101259804
2-Ethenyl-3,4,4-triethoxycyclobut-2-en-1-one
CID 121011202
[4-[(Z)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 10741373
[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 10836470
[4-[2-(5-Acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 15969816
6-methoxy-2,2-dimethyl-8,8-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-7-one
CID 102255915

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one?
The IUPAC name of 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one (CID 102255916) is 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one.
What is the SMILES notation for 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one?
The canonical SMILES for 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one is C=CC(C)(C)OC1(OC(C)(C)C=C)C(=O)C2=C(C=C1OC)COC(C)(C)O2.
What is the InChIKey of 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one?
The InChIKey is NWUMJZICXDKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-10-18(3,4)26-21(27-19(5,6)11-2)15(23-9)12-14-13-24-20(7,8)25-16(14)17(21)22/h10-12H,1-2,13H2,3-9H3.
What are the key properties of 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one?
6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one has a molecular weight of 378.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one is sourced from PubChem (CID 102255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).