(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol

C17H21F3O5 — CID 135307561

IUPAC(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol
SMILESCO[C@@H]1O[C@H]([C@@H](O)c2ccc(C(F)(F)F)c(C)c2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H21F3O5/c1-8-7-9(5-6-10(8)17(18,19)20)11(21)12-13-14(15(22-4)23-12)25-16(2,3)24-13/h5-7,11-15,21H,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyYLAMRPQHCCOHTI-NJVJYBDUSA-N
MW362.34 g/mol
LogP2.94
Rot. Bonds3

About (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol

(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol (PubChem CID 135307561) has the molecular formula C17H21F3O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol
PubChem CID135307561
Molecular FormulaC17H21F3O5
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol
SMILESCO[C@@H]1O[C@H]([C@@H](O)c2ccc(C(F)(F)F)c(C)c2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H21F3O5/c1-8-7-9(5-6-10(8)17(18,19)20)11(21)12-13-14(15(22-4)23-12)25-16(2,3)24-13/h5-7,11-15,21H,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyYLAMRPQHCCOHTI-NJVJYBDUSA-N
XLogP2.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol (CID 135307561) is (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol is CO[C@@H]1O[C@H]([C@@H](O)c2ccc(C(F)(F)F)c(C)c2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is YLAMRPQHCCOHTI-NJVJYBDUSA-N. The full InChI is InChI=1S/C17H21F3O5/c1-8-7-9(5-6-10(8)17(18,19)20)11(21)12-13-14(15(22-4)23-12)25-16(2,3)24-13/h5-7,11-15,21H,1-4H3/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol?
(S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 362.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 135307561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).