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

C13H18O6 — CID 10801967

IUPAC(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(C(=O)O)[C@H]2O1
InChIInChI=1S/C13H18O6/c1-12(2)16-7-5-6(11(14)15)8-10(9(7)18-12)19-13(3,4)17-8/h5,7-10H,1-4H3,(H,14,15)/t7-,8-,9-,10-/m1/s1
InChIKeyQQNFQAVACZQJMS-ZYUZMQFOSA-N
MW270.28 g/mol
LogP1.05
Rot. Bonds1

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

(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid (PubChem CID 10801967) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid
PubChem CID10801967
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(C(=O)O)[C@H]2O1
InChIInChI=1S/C13H18O6/c1-12(2)16-7-5-6(11(14)15)8-10(9(7)18-12)19-13(3,4)17-8/h5,7-10H,1-4H3,(H,14,15)/t7-,8-,9-,10-/m1/s1
InChIKeyQQNFQAVACZQJMS-ZYUZMQFOSA-N
XLogP1.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid?
The IUPAC name of (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid (CID 10801967) is (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid.
What is the SMILES notation for (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid?
The canonical SMILES for (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C(C(=O)O)[C@H]2O1.
What is the InChIKey of (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid?
The InChIKey is QQNFQAVACZQJMS-ZYUZMQFOSA-N. The full InChI is InChI=1S/C13H18O6/c1-12(2)16-7-5-6(11(14)15)8-10(9(7)18-12)19-13(3,4)17-8/h5,7-10H,1-4H3,(H,14,15)/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid?
(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid is sourced from PubChem (CID 10801967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).