(3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde

C10H12O4 — CID 11513926

IUPAC(3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2CC(=O)C(C=O)=C[C@H]2O1
InChIInChI=1S/C10H12O4/c1-10(2)13-8-3-6(5-11)7(12)4-9(8)14-10/h3,5,8-9H,4H2,1-2H3/t8-,9+/m1/s1
InChIKeyPDMFKQLJMVHJEN-BDAKNGLRSA-N
MW196.20 g/mol
LogP0.60
Rot. Bonds1

About (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde

(3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde (PubChem CID 11513926) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
PubChem CID11513926
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2CC(=O)C(C=O)=C[C@H]2O1
InChIInChI=1S/C10H12O4/c1-10(2)13-8-3-6(5-11)7(12)4-9(8)14-10/h3,5,8-9H,4H2,1-2H3/t8-,9+/m1/s1
InChIKeyPDMFKQLJMVHJEN-BDAKNGLRSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde (CID 11513926) is (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde is CC1(C)O[C@H]2CC(=O)C(C=O)=C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is PDMFKQLJMVHJEN-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2)13-8-3-6(5-11)7(12)4-9(8)14-10/h3,5,8-9H,4H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde?
(3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 196.20 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 11513926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).