[(R)-[(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]methyl] 4-phenylbenzoate

C30H29F3O6 — CID 135307569

IUPAC[(R)-[(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]methyl] 4-phenylbenzoate
SMILESCO[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)c(C)c2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C30H29F3O6/c1-17-16-21(14-15-22(17)30(31,32)33)23(24-25-26(28(35-4)37-24)39-29(2,3)38-25)36-27(34)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-16,23-26,28H,1-4H3/t23-,24-,25-,26-,28-/m1/s1
InChIKeyXWLAZFALMWZFFQ-RDVFURSVSA-N
MW542.55 g/mol
LogP6.47
Rot. Bonds6

About [(R)-[(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]methyl] 4-phenylbenzoate

[(R)-[(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]methyl] 4-phenylbenzoate (PubChem CID 135307569) has the molecular formula C30H29F3O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is [(R)-[(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]methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(R)-[(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]methyl] 4-phenylbenzoate
PubChem CID135307569
Molecular FormulaC30H29F3O6
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name[(R)-[(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]methyl] 4-phenylbenzoate
SMILESCO[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)c(C)c2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C30H29F3O6/c1-17-16-21(14-15-22(17)30(31,32)33)23(24-25-26(28(35-4)37-24)39-29(2,3)38-25)36-27(34)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-16,23-26,28H,1-4H3/t23-,24-,25-,26-,28-/m1/s1
InChIKeyXWLAZFALMWZFFQ-RDVFURSVSA-N
XLogP6.47
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(R)-[(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]methyl] 4-phenylbenzoate with MolForge

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Related Compounds

(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
[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
CID 135307443
[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(3-oxobut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135318294
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate
CID 164838336
[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(3-oxobutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135317413
[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10570689
[[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135316663
[(E,4R)-4-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl] acetate
CID 11585199
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512

Frequently Asked Questions

What is the IUPAC name of [(R)-[(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]methyl] 4-phenylbenzoate?
The IUPAC name of [(R)-[(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]methyl] 4-phenylbenzoate (CID 135307569) is [(R)-[(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]methyl] 4-phenylbenzoate.
What is the SMILES notation for [(R)-[(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]methyl] 4-phenylbenzoate?
The canonical SMILES for [(R)-[(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]methyl] 4-phenylbenzoate is CO[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)c(C)c2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(R)-[(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]methyl] 4-phenylbenzoate?
The InChIKey is XWLAZFALMWZFFQ-RDVFURSVSA-N. The full InChI is InChI=1S/C30H29F3O6/c1-17-16-21(14-15-22(17)30(31,32)33)23(24-25-26(28(35-4)37-24)39-29(2,3)38-25)36-27(34)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-16,23-26,28H,1-4H3/t23-,24-,25-,26-,28-/m1/s1.
What are the key properties of [(R)-[(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]methyl] 4-phenylbenzoate?
[(R)-[(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]methyl] 4-phenylbenzoate has a molecular weight of 542.55 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(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]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).