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

C12H18O4 — CID 10489426

IUPAC(3aS,5aR,8aR,8bS)-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[C@@H]2O1
InChIInChI=1S/C12H18O4/c1-11(2)13-7-5-6-8-10(9(7)15-11)16-12(3,4)14-8/h5-10H,1-4H3/t7-,8+,9-,10+
InChIKeyGTWYQAJUQTXLMG-YNFQOJQRSA-N
MW226.27 g/mol
LogP1.60
Rot. Bonds

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

(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole (PubChem CID 10489426) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aS,5aR,8aR,8bS)-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)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
PubChem CID10489426
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aS,5aR,8aR,8bS)-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[C@@H]2O1
InChIInChI=1S/C12H18O4/c1-11(2)13-7-5-6-8-10(9(7)15-11)16-12(3,4)14-8/h5-10H,1-4H3/t7-,8+,9-,10+
InChIKeyGTWYQAJUQTXLMG-YNFQOJQRSA-N
XLogP1.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,8bS)-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)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole (CID 10489426) is (3aS,5aR,8aR,8bS)-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)-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)-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[C@@H]2O1.
What is the InChIKey of (3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole?
The InChIKey is GTWYQAJUQTXLMG-YNFQOJQRSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2)13-7-5-6-8-10(9(7)15-11)16-12(3,4)14-8/h5-10H,1-4H3/t7-,8+,9-,10+.
What are the key properties of (3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole?
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole has a molecular weight of 226.27 g/mol, XLogP of 1.60, 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)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole is sourced from PubChem (CID 10489426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).