(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole

C12H17ClO4 — CID 11777413

IUPAC(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(Cl)[C@H]2O1
InChIInChI=1S/C12H17ClO4/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyACEAURHAMYLJIH-ZYUZMQFOSA-N
MW260.72 g/mol
LogP2.16
Rot. Bonds

About (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole

(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole (PubChem CID 11777413) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
PubChem CID11777413
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Name(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(Cl)[C@H]2O1
InChIInChI=1S/C12H17ClO4/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyACEAURHAMYLJIH-ZYUZMQFOSA-N
XLogP2.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole with MolForge

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Related Compounds

(2R,3R)-6-chloro-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 135050421
(3aS,5aR,6aR,6bS)-4-chloro-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10943568
(3aS,5aS,6aS,6bS)-4-chloro-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10375596
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
(1R,2S,6R,7R)-1-chloro-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
CID 101772822
(1S,2S,6R,7R)-9-chloro-4,4-dimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-8-ene
CID 134882803
(2R,3R)-7-chloro-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 135050577
(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 139262746
(3aS,4R,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10402916
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077
(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 161145103
(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10059584

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole?
The IUPAC name of (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole (CID 11777413) is (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole.
What is the SMILES notation for (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole?
The canonical SMILES for (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(Cl)[C@H]2O1.
What is the InChIKey of (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole?
The InChIKey is ACEAURHAMYLJIH-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-11(2)14-7-5-6(13)8-10(9(7)16-11)17-12(3,4)15-8/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole?
(3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole has a molecular weight of 260.72 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8aR,8bS)-4-chloro-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole is sourced from PubChem (CID 11777413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).