(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C8H10O3 — CID 58664984

IUPAC(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1O[C@H]2CC=CC(=O)[C@H]2O1
InChIInChI=1S/C8H10O3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-3,5,7-8H,4H2,1H3/t5?,7-,8+/m0/s1
InChIKeyLUKSMMMIYIRXBT-AKHXFSBVSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds

About (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 58664984) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID58664984
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1O[C@H]2CC=CC(=O)[C@H]2O1
InChIInChI=1S/C8H10O3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-3,5,7-8H,4H2,1H3/t5?,7-,8+/m0/s1
InChIKeyLUKSMMMIYIRXBT-AKHXFSBVSA-N
XLogP0.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 58664984) is (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1O[C@H]2CC=CC(=O)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is LUKSMMMIYIRXBT-AKHXFSBVSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-3,5,7-8H,4H2,1H3/t5?,7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 154.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-methyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 58664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).