[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C12H18O4 — CID 59076551

IUPAC[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H18O4/c1-7-5-9(14-8(2)13)11-10(6-7)15-12(3,4)16-11/h6,9-11H,5H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyQKBOTUKVKDAVTM-MXWKQRLJSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds1

About [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 59076551) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID59076551
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H18O4/c1-7-5-9(14-8(2)13)11-10(6-7)15-12(3,4)16-11/h6,9-11H,5H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyQKBOTUKVKDAVTM-MXWKQRLJSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-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

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
CID 102386260
[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
CID 134858590
[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate
CID 134980065
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate
CID 135019476
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 59076551) is [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@@H]1CC(C)=C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is QKBOTUKVKDAVTM-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-5-9(14-8(2)13)11-10(6-7)15-12(3,4)16-11/h6,9-11H,5H2,1-4H3/t9-,10-,11+/m1/s1.
What are the key properties of [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 59076551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).