(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

C11H18O4 — CID 10987626

IUPAC(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCO[C@@H]1C=C[C@@H](OC)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O4/c1-11(2)14-9-7(12-3)5-6-8(13-4)10(9)15-11/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyWTHJMJPMBDJNBX-ZYUZMQFOSA-N
MW214.26 g/mol
LogP1.11
Rot. Bonds2

About (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (PubChem CID 10987626) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
PubChem CID10987626
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCO[C@@H]1C=C[C@@H](OC)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O4/c1-11(2)14-9-7(12-3)5-6-8(13-4)10(9)15-11/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyWTHJMJPMBDJNBX-ZYUZMQFOSA-N
XLogP1.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dehydrobrevicomin
CID 536095
2,3-Dehydrobrevicomin
CID 125991
(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15965778
1,4-Dioxaspiro[4.5]dec-6-ene
CID 559316
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
CID 10679109
(3Ar,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10909948
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 10986460
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (CID 10987626) is (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is CO[C@@H]1C=C[C@@H](OC)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is WTHJMJPMBDJNBX-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2)14-9-7(12-3)5-6-8(13-4)10(9)15-11/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
(3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 214.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-4,7-dimethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 10987626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).