(3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

C9H13FO4 — CID 102150932

IUPAC(3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](O)C=C(F)[C@@H]2O1
InChIInChI=1S/C9H13FO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyZJUCFXUPMFZTII-DKXJUACHSA-N
MW204.20 g/mol
LogP0.10
Rot. Bonds

About (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

(3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (PubChem CID 102150932) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
PubChem CID102150932
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Name(3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](O)C=C(F)[C@@H]2O1
InChIInChI=1S/C9H13FO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyZJUCFXUPMFZTII-DKXJUACHSA-N
XLogP0.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (CID 102150932) is (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is CC1(C)O[C@@H]2[C@@H](O)[C@@H](O)C=C(F)[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
The InChIKey is ZJUCFXUPMFZTII-DKXJUACHSA-N. The full InChI is InChI=1S/C9H13FO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol?
(3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol has a molecular weight of 204.20 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,7aR)-7-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 102150932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).