(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol

C13H17F3O3 — CID 162565706

IUPAC(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol
SMILESCC1(C)C[C@H](O)C2C=C(C(O)C(F)(F)F)C=CC2O1
InChIInChI=1S/C13H17F3O3/c1-12(2)6-9(17)8-5-7(3-4-10(8)19-12)11(18)13(14,15)16/h3-5,8-11,17-18H,6H2,1-2H3/t8?,9-,10?,11?/m0/s1
InChIKeyLYGHOZSZWAQXKH-ZQOALKFFSA-N
MW278.27 g/mol
LogP1.95
Rot. Bonds1

About (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol

(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol (PubChem CID 162565706) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol
PubChem CID162565706
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol
SMILESCC1(C)C[C@H](O)C2C=C(C(O)C(F)(F)F)C=CC2O1
InChIInChI=1S/C13H17F3O3/c1-12(2)6-9(17)8-5-7(3-4-10(8)19-12)11(18)13(14,15)16/h3-5,8-11,17-18H,6H2,1-2H3/t8?,9-,10?,11?/m0/s1
InChIKeyLYGHOZSZWAQXKH-ZQOALKFFSA-N
XLogP1.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol with MolForge

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Related Compounds

[4-(4-fluorocyclohexa-1,5-dien-1-yl)-8-methyl-6-(trifluoromethoxy)-8,8a-dihydro-2H-chromen-3-yl]methanol
CID 118033786
7,8-Difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene
CID 145333309
2,2-Diethyl-6-fluoro-3,4,6,7-tetrahydrochromen-4-ol
CID 146299855
2,2,6-Trimethyl-3,4,6,7-tetrahydrochromen-4-ol
CID 144078877

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol?
The IUPAC name of (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol (CID 162565706) is (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol.
What is the SMILES notation for (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol?
The canonical SMILES for (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol is CC1(C)C[C@H](O)C2C=C(C(O)C(F)(F)F)C=CC2O1.
What is the InChIKey of (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol?
The InChIKey is LYGHOZSZWAQXKH-ZQOALKFFSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-12(2)6-9(17)8-5-7(3-4-10(8)19-12)11(18)13(14,15)16/h3-5,8-11,17-18H,6H2,1-2H3/t8?,9-,10?,11?/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol?
(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol has a molecular weight of 278.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol is sourced from PubChem (CID 162565706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).