(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione

C10H12O4 — CID 134845624

IUPAC(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
SMILESCC1=CC(=O)C(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H12O4/c1-5-4-6(11)7(12)9-8(5)13-10(2,3)14-9/h4,8-9H,1-3H3/t8-,9+/m1/s1
InChIKeyBBKPKMWYGXNGSQ-BDAKNGLRSA-N
MW196.20 g/mol
LogP0.60
Rot. Bonds

About (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione

(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione (PubChem CID 134845624) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione.

Molecular Properties

Compound Name(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
PubChem CID134845624
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione
SMILESCC1=CC(=O)C(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H12O4/c1-5-4-6(11)7(12)9-8(5)13-10(2,3)14-9/h4,8-9H,1-3H3/t8-,9+/m1/s1
InChIKeyBBKPKMWYGXNGSQ-BDAKNGLRSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione with MolForge

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(3aR,7R,7aS)-7-hydroxy-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 53381207
(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 130765230
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
(3aS,4S,7aR)-4-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134860862
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
(3aS,4R,7aR)-4-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134861243
(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 639202
(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 22298113
methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 10489418
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione?
The IUPAC name of (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione (CID 134845624) is (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione.
What is the SMILES notation for (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione?
The canonical SMILES for (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione is CC1=CC(=O)C(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione?
The InChIKey is BBKPKMWYGXNGSQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-4-6(11)7(12)9-8(5)13-10(2,3)14-9/h4,8-9H,1-3H3/t8-,9+/m1/s1.
What are the key properties of (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione?
(3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione has a molecular weight of 196.20 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4,5-dione is sourced from PubChem (CID 134845624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).