(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol

C12H13F3O3 — CID 135066512

IUPAC(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13F3O3/c1-11(2)10(17)9(16)7-5-6(12(13,14)15)3-4-8(7)18-11/h3-5,9-10,16-17H,1-2H3/t9-,10+/m1/s1
InChIKeyDOMGZVGMKIROBH-ZJUUUORDSA-N
MW262.23 g/mol
LogP2.27
Rot. Bonds

About (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol

(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol (PubChem CID 135066512) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol
PubChem CID135066512
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13F3O3/c1-11(2)10(17)9(16)7-5-6(12(13,14)15)3-4-8(7)18-11/h3-5,9-10,16-17H,1-2H3/t9-,10+/m1/s1
InChIKeyDOMGZVGMKIROBH-ZJUUUORDSA-N
XLogP2.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol?
The IUPAC name of (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol (CID 135066512) is (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol?
The canonical SMILES for (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol is CC1(C)Oc2ccc(C(F)(F)F)cc2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol?
The InChIKey is DOMGZVGMKIROBH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-11(2)10(17)9(16)7-5-6(12(13,14)15)3-4-8(7)18-11/h3-5,9-10,16-17H,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol?
(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol has a molecular weight of 262.23 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol is sourced from PubChem (CID 135066512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).