methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

C12H16O4 — CID 162415989

IUPACmethyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=CC=C(C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O4/c1-7-5-6-8(11(13)14-4)10-9(7)15-12(2,3)16-10/h5-6,9-10H,1-4H3/t9-,10+/m1/s1
InChIKeyKLUAZHZYVVQLPE-ZJUUUORDSA-N
MW224.26 g/mol
LogP1.57
Rot. Bonds1

About methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (PubChem CID 162415989) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
PubChem CID162415989
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=CC=C(C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O4/c1-7-5-6-8(11(13)14-4)10-9(7)15-12(2,3)16-10/h5-6,9-10H,1-4H3/t9-,10+/m1/s1
InChIKeyKLUAZHZYVVQLPE-ZJUUUORDSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
Dimethyl 1-ethyl-8,8-dimethyl-6,10-dioxaspiro[4.5]deca-1,3-diene-3,4-dicarboxylate
CID 102020593
[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 102412051
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135033016
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (CID 162415989) is methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=CC=C(C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is KLUAZHZYVVQLPE-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-6-8(11(13)14-4)10-9(7)15-12(2,3)16-10/h5-6,9-10H,1-4H3/t9-,10+/m1/s1.
What are the key properties of methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 162415989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).