(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol

C10H15F3O4 — CID 169294449

IUPAC(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](O)C[C@H](C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H15F3O4/c1-9(2)16-7-4(10(11,12)13)3-5(14)6(15)8(7)17-9/h4-8,14-15H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyITBBMPRRXQUGFQ-TXXZRHAASA-N
MW256.22 g/mol
LogP0.81
Rot. Bonds

About (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol

(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol (PubChem CID 169294449) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
PubChem CID169294449
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](O)C[C@H](C(F)(F)F)[C@H]2O1
InChIInChI=1S/C10H15F3O4/c1-9(2)16-7-4(10(11,12)13)3-5(14)6(15)8(7)17-9/h4-8,14-15H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyITBBMPRRXQUGFQ-TXXZRHAASA-N
XLogP0.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol (CID 169294449) is (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol is CC1(C)O[C@H]2[C@H](O)[C@@H](O)C[C@H](C(F)(F)F)[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is ITBBMPRRXQUGFQ-TXXZRHAASA-N. The full InChI is InChI=1S/C10H15F3O4/c1-9(2)16-7-4(10(11,12)13)3-5(14)6(15)8(7)17-9/h4-8,14-15H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1.
What are the key properties of (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol?
(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol has a molecular weight of 256.22 g/mol, XLogP of 0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 169294449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).