5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone

C10H10O6 — CID 146186634

IUPAC5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
SMILESCC1C(=O)OC(=O)CC2C(=O)OC(=O)CC12
InChIInChI=1S/C10H10O6/c1-4-5-2-7(11)16-10(14)6(5)3-8(12)15-9(4)13/h4-6H,2-3H2,1H3
InChIKeyQJIRBXAATADNEN-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.20
Rot. Bonds

About 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone

5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone (PubChem CID 146186634) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone.

Molecular Properties

Compound Name5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
PubChem CID146186634
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
SMILESCC1C(=O)OC(=O)CC2C(=O)OC(=O)CC12
InChIInChI=1S/C10H10O6/c1-4-5-2-7(11)16-10(14)6(5)3-8(12)15-9(4)13/h4-6H,2-3H2,1H3
InChIKeyQJIRBXAATADNEN-UHFFFAOYSA-N
XLogP-0.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone with MolForge

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Related Compounds

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3-[(E)-4-[methyl(oxo)silyl]but-2-enyl]oxolane-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone?
The IUPAC name of 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone (CID 146186634) is 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone.
What is the SMILES notation for 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone?
The canonical SMILES for 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone is CC1C(=O)OC(=O)CC2C(=O)OC(=O)CC12.
What is the InChIKey of 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone?
The InChIKey is QJIRBXAATADNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-4-5-2-7(11)16-10(14)6(5)3-8(12)15-9(4)13/h4-6H,2-3H2,1H3.
What are the key properties of 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone?
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone has a molecular weight of 226.18 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone is sourced from PubChem (CID 146186634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).