(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

C10H14O5 — CID 25173541

IUPAC(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](O)CC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)/t6-,7-,8+/m1/s1
InChIKeyPILATNHSTHZMCA-PRJMDXOYSA-N
MW214.22 g/mol
LogP0.28
Rot. Bonds1

About (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid

(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 25173541) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
PubChem CID25173541
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](O)CC(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)/t6-,7-,8+/m1/s1
InChIKeyPILATNHSTHZMCA-PRJMDXOYSA-N
XLogP0.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid (CID 25173541) is (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid is CC1(C)O[C@H]2[C@H](O)CC(C(=O)O)=C[C@H]2O1.
What is the InChIKey of (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is PILATNHSTHZMCA-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
(3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 25173541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).