[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H38F6O6 — CID 23251840

IUPAC[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CC(C)(C)[C@H]1C[C@H]1C[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C=C1C
InChIInChI=1S/C35H38F6O6/c1-21-17-26(46-29(42)32(44-5,34(36,37)38)24-13-9-7-10-14-24)18-23(21)19-27-22(2)28(20-31(27,3)4)47-30(43)33(45-6,35(39,40)41)25-15-11-8-12-16-25/h7-17,23,26-28H,2,18-20H2,1,3-6H3/t23-,26-,27+,28-,32-,33-/m1/s1
InChIKeyROVKUOCUXCZJDG-MZYMRSDOSA-N
MW668.67 g/mol
LogP7.98
Rot. Bonds10

About [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23251840) has the molecular formula C35H38F6O6 and a molecular weight of 668.67 g/mol. Its IUPAC name is [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23251840
Molecular FormulaC35H38F6O6
Molecular Weight668.67 g/mol
Exact Mass668.26
IUPAC Name[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CC(C)(C)[C@H]1C[C@H]1C[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C=C1C
InChIInChI=1S/C35H38F6O6/c1-21-17-26(46-29(42)32(44-5,34(36,37)38)24-13-9-7-10-14-24)18-23(21)19-27-22(2)28(20-31(27,3)4)47-30(43)33(45-6,35(39,40)41)25-15-11-8-12-16-25/h7-17,23,26-28H,2,18-20H2,1,3-6H3/t23-,26-,27+,28-,32-,33-/m1/s1
InChIKeyROVKUOCUXCZJDG-MZYMRSDOSA-N
XLogP7.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23251840) is [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CC(C)(C)[C@H]1C[C@H]1C[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C=C1C.
What is the InChIKey of [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ROVKUOCUXCZJDG-MZYMRSDOSA-N. The full InChI is InChI=1S/C35H38F6O6/c1-21-17-26(46-29(42)32(44-5,34(36,37)38)24-13-9-7-10-14-24)18-23(21)19-27-22(2)28(20-31(27,3)4)47-30(43)33(45-6,35(39,40)41)25-15-11-8-12-16-25/h7-17,23,26-28H,2,18-20H2,1,3-6H3/t23-,26-,27+,28-,32-,33-/m1/s1.
What are the key properties of [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 668.67 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[[(1R,4R)-2,2-dimethyl-5-methylidene-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxycyclopentyl]methyl]-3-methylcyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23251840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).