1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone

C21H21F3O6 — CID 25152055

IUPAC1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
SMILESCC(=O)c1c(O)cc(O)c(-c2ccc(OC(F)(F)F)cc2)c1CC1O[C@@H](C)[C@H](C)O1
InChIInChI=1S/C21H21F3O6/c1-10(25)19-15(8-18-28-11(2)12(3)29-18)20(17(27)9-16(19)26)13-4-6-14(7-5-13)30-21(22,23)24/h4-7,9,11-12,18,26-27H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyZSSRNDDGOCKGRV-RYUDHWBXSA-N
MW426.39 g/mol
LogP4.56
Rot. Bonds5

About 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone

1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone (PubChem CID 25152055) has the molecular formula C21H21F3O6 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
PubChem CID25152055
Molecular FormulaC21H21F3O6
Molecular Weight426.39 g/mol
Exact Mass426.13
IUPAC Name1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
SMILESCC(=O)c1c(O)cc(O)c(-c2ccc(OC(F)(F)F)cc2)c1CC1O[C@@H](C)[C@H](C)O1
InChIInChI=1S/C21H21F3O6/c1-10(25)19-15(8-18-28-11(2)12(3)29-18)20(17(27)9-16(19)26)13-4-6-14(7-5-13)30-21(22,23)24/h4-7,9,11-12,18,26-27H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyZSSRNDDGOCKGRV-RYUDHWBXSA-N
XLogP4.56
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone
CID 25152058
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090
2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridin-4-yl]acetic acid
CID 133091656
2-fluoro-5-[4-(trifluoromethoxy)phenyl]phenol
CID 53219695
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
3,6-bis[4-(trifluoromethoxy)phenyl]-9H-fluorene-2,7,9-triol
CID 145313600

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone (CID 25152055) is 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone is CC(=O)c1c(O)cc(O)c(-c2ccc(OC(F)(F)F)cc2)c1CC1O[C@@H](C)[C@H](C)O1.
What is the InChIKey of 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone?
The InChIKey is ZSSRNDDGOCKGRV-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H21F3O6/c1-10(25)19-15(8-18-28-11(2)12(3)29-18)20(17(27)9-16(19)26)13-4-6-14(7-5-13)30-21(22,23)24/h4-7,9,11-12,18,26-27H,8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone?
1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone has a molecular weight of 426.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone is sourced from PubChem (CID 25152055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).