(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid

C12H18O6 — CID 135044693

IUPAC(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
SMILESCOCO[C@@H]1C=C(C(=O)O)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C12H18O6/c1-12(2)17-9-5-7(16-6-15-3)4-8(11(13)14)10(9)18-12/h4,7,9-10H,5-6H2,1-3H3,(H,13,14)/t7-,9+,10-/m1/s1
InChIKeyDWYPDYQUYCYZKP-FKTZTGRPSA-N
MW258.27 g/mol
LogP0.91
Rot. Bonds4

About (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid

(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid (PubChem CID 135044693) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
PubChem CID135044693
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
SMILESCOCO[C@@H]1C=C(C(=O)O)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C12H18O6/c1-12(2)17-9-5-7(16-6-15-3)4-8(11(13)14)10(9)18-12/h4,7,9-10H,5-6H2,1-3H3,(H,13,14)/t7-,9+,10-/m1/s1
InChIKeyDWYPDYQUYCYZKP-FKTZTGRPSA-N
XLogP0.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid (CID 135044693) is (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid is COCO[C@@H]1C=C(C(=O)O)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is DWYPDYQUYCYZKP-FKTZTGRPSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2)17-9-5-7(16-6-15-3)4-8(11(13)14)10(9)18-12/h4,7,9-10H,5-6H2,1-3H3,(H,13,14)/t7-,9+,10-/m1/s1.
What are the key properties of (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 135044693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).