(3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate

C12H18O4 — CID 538942

IUPAC(3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate
SMILESCC(=O)OC1C=C(C)CC2C1OOC2(C)C
InChIInChI=1S/C12H18O4/c1-7-5-9-11(15-16-12(9,3)4)10(6-7)14-8(2)13/h6,9-11H,5H2,1-4H3
InChIKeyFCYGVUDTCQPKOV-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.99
Rot. Bonds1

About (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate

(3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate (PubChem CID 538942) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate.

Molecular Properties

Compound Name(3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate
PubChem CID538942
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate
SMILESCC(=O)OC1C=C(C)CC2C1OOC2(C)C
InChIInChI=1S/C12H18O4/c1-7-5-9-11(15-16-12(9,3)4)10(6-7)14-8(2)13/h6,9-11H,5H2,1-4H3
InChIKeyFCYGVUDTCQPKOV-UHFFFAOYSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
Ophirin
CID 11317186
[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 12068865
(1R,2R,3R,4S,5S)-3-Methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
CID 102452506
[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate
CID 135049270
[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate
CID 101084227
2-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)butan-2-yl acetate
CID 60016223
[14-Acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 72731755
[(1R,2R,6S)-2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate
CID 89547746
(5-Acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate
CID 123929438
(2-Acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
CID 144995653
3-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
CID 156682389

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate?
The IUPAC name of (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate (CID 538942) is (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate.
What is the SMILES notation for (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate?
The canonical SMILES for (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate is CC(=O)OC1C=C(C)CC2C1OOC2(C)C.
What is the InChIKey of (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate?
The InChIKey is FCYGVUDTCQPKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-5-9-11(15-16-12(9,3)4)10(6-7)14-8(2)13/h6,9-11H,5H2,1-4H3.
What are the key properties of (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate?
(3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate has a molecular weight of 226.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethyl-3a,4,7,7a-tetrahydro-1,2-benzodioxol-7-yl) acetate is sourced from PubChem (CID 538942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).