8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C10H14O5 — CID 10703823

IUPAC8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)C2=C(O1)C(OO)CCC2
InChIInChI=1S/C10H14O5/c1-10(2)13-8-6(9(11)14-10)4-3-5-7(8)15-12/h7,12H,3-5H2,1-2H3
InChIKeyGWRSUBLIPJNAKJ-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.59
Rot. Bonds1

About 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 10703823) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID10703823
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)C2=C(O1)C(OO)CCC2
InChIInChI=1S/C10H14O5/c1-10(2)13-8-6(9(11)14-10)4-3-5-7(8)15-12/h7,12H,3-5H2,1-2H3
InChIKeyGWRSUBLIPJNAKJ-UHFFFAOYSA-N
XLogP1.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
2-tert-Butyl-5,6,7,8-tetrahydro-4H-1,3-benzodioxin-4-one
CID 580606
Ethyl 2,3-dimethoxycyclohexene-1-carboxylate
CID 141171987
8-Hydroxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 10608011
8-[(2,2-Dimethyl-4-oxo-5,6,7,8-tetrahydro-1,3-benzodioxin-8-yl)oxy]-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 10691048
5,6,7,8-Tetrahydro-1,3-benzodioxin-4-one
CID 20979474
Ethyl 2-((ethoxycarbonyl)oxy)cyclohex-1-ene-1-carboxylate
CID 172878107

Frequently Asked Questions

What is the IUPAC name of 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 10703823) is 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is CC1(C)OC(=O)C2=C(O1)C(OO)CCC2.
What is the InChIKey of 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is GWRSUBLIPJNAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)13-8-6(9(11)14-10)4-3-5-7(8)15-12/h7,12H,3-5H2,1-2H3.
What are the key properties of 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 214.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroperoxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 10703823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).