3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one

C14H22O5 — CID 57258019

IUPAC3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one
SMILESCC1(C)OOC23CCCCC2C(C)(C)C(=O)OC3O1
InChIInChI=1S/C14H22O5/c1-12(2)9-7-5-6-8-14(9)11(16-10(12)15)17-13(3,4)18-19-14/h9,11H,5-8H2,1-4H3
InChIKeyCUPNOKAOFIVLPA-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.54
Rot. Bonds

About 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one

3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one (PubChem CID 57258019) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one.

Molecular Properties

Compound Name3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one
PubChem CID57258019
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one
SMILESCC1(C)OOC23CCCCC2C(C)(C)C(=O)OC3O1
InChIInChI=1S/C14H22O5/c1-12(2)9-7-5-6-8-14(9)11(16-10(12)15)17-13(3,4)18-19-14/h9,11H,5-8H2,1-4H3
InChIKeyCUPNOKAOFIVLPA-UHFFFAOYSA-N
XLogP2.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one?
The IUPAC name of 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one (CID 57258019) is 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one.
What is the SMILES notation for 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one?
The canonical SMILES for 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one is CC1(C)OOC23CCCCC2C(C)(C)C(=O)OC3O1.
What is the InChIKey of 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one?
The InChIKey is CUPNOKAOFIVLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-12(2)9-7-5-6-8-14(9)11(16-10(12)15)17-13(3,4)18-19-14/h9,11H,5-8H2,1-4H3.
What are the key properties of 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one?
3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one has a molecular weight of 270.32 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one is sourced from PubChem (CID 57258019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).