(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one

C38H52F6N2O10 — CID 158828439

IUPAC(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one
SMILESCOCOC[C@@]1(CCc2ccc(O)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1.COCOC[C@]1(CCc2ccc(O)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1
InChIInChI=1S/2C19H26F3NO5/c2*1-17(2)8-9-18(11-27-12-26-3,23-16(25)28-17)7-6-13-4-5-15(24)14(10-13)19(20,21)22/h2*4-5,10,24H,6-9,11-12H2,1-3H3,(H,23,25)/t2*18-/m10/s1
InChIKeyIWSZDTNZDVTZBO-JJMXQKMNSA-N
MW810.83 g/mol
LogP8.00
Rot. Bonds14

About (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one

(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one (PubChem CID 158828439) has the molecular formula C38H52F6N2O10 and a molecular weight of 810.83 g/mol. Its IUPAC name is (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one
PubChem CID158828439
Molecular FormulaC38H52F6N2O10
Molecular Weight810.83 g/mol
Exact Mass810.35
IUPAC Name(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one
SMILESCOCOC[C@@]1(CCc2ccc(O)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1.COCOC[C@]1(CCc2ccc(O)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1
InChIInChI=1S/2C19H26F3NO5/c2*1-17(2)8-9-18(11-27-12-26-3,23-16(25)28-17)7-6-13-4-5-15(24)14(10-13)19(20,21)22/h2*4-5,10,24H,6-9,11-12H2,1-3H3,(H,23,25)/t2*18-/m10/s1
InChIKeyIWSZDTNZDVTZBO-JJMXQKMNSA-N
XLogP8.00
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.83
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one with MolForge

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Related Compounds

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CID 59407773
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one?
The IUPAC name of (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one (CID 158828439) is (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one.
What is the SMILES notation for (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one?
The canonical SMILES for (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one is COCOC[C@@]1(CCc2ccc(O)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1.COCOC[C@]1(CCc2ccc(O)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1.
What is the InChIKey of (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one?
The InChIKey is IWSZDTNZDVTZBO-JJMXQKMNSA-N. The full InChI is InChI=1S/2C19H26F3NO5/c2*1-17(2)8-9-18(11-27-12-26-3,23-16(25)28-17)7-6-13-4-5-15(24)14(10-13)19(20,21)22/h2*4-5,10,24H,6-9,11-12H2,1-3H3,(H,23,25)/t2*18-/m10/s1.
What are the key properties of (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one?
(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one has a molecular weight of 810.83 g/mol, XLogP of 8.00, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one is sourced from PubChem (CID 158828439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).