2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one

C12H18O3 — CID 18370003

IUPAC2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1=C2OC(C)(C)OC2CC(C)(C)C1=O
InChIInChI=1S/C12H18O3/c1-7-9-8(14-12(4,5)15-9)6-11(2,3)10(7)13/h8H,6H2,1-5H3
InChIKeyXNMQNTGJBBMQIX-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds

About 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one

2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 18370003) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID18370003
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1=C2OC(C)(C)OC2CC(C)(C)C1=O
InChIInChI=1S/C12H18O3/c1-7-9-8(14-12(4,5)15-9)6-11(2,3)10(7)13/h8H,6H2,1-5H3
InChIKeyXNMQNTGJBBMQIX-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one (CID 18370003) is 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one is CC1=C2OC(C)(C)OC2CC(C)(C)C1=O.
What is the InChIKey of 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is XNMQNTGJBBMQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-9-8(14-12(4,5)15-9)6-11(2,3)10(7)13/h8H,6H2,1-5H3.
What are the key properties of 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one?
2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethyl-7,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 18370003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).