(3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C9H14O3 — CID 10931854

IUPAC(3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2CCC(=O)C[C@H]2O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyIDLWXKVEMSHQFY-JGVFFNPUSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

(3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 10931854) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID10931854
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2CCC(=O)C[C@H]2O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyIDLWXKVEMSHQFY-JGVFFNPUSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 10931854) is (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2CCC(=O)C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is IDLWXKVEMSHQFY-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
(3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 10931854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).