methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate

C29H37F3O6 — CID 56951542

IUPACmethyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate
SMILESCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H]1C[C@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCC(=O)OC
InChIInChI=1S/C29H37F3O6/c1-4-23(38-27(34)28(36-3,29(30,31)32)18-12-8-7-9-13-18)22-16-20(22)21-17-24-26(37-24)19(21)14-10-5-6-11-15-25(33)35-2/h7-10,12-14,19-24,26H,4-6,11,15-17H2,1-3H3/b14-10-/t19-,20-,21+,22+,23+,24-,26+,28+/m0/s1
InChIKeyFGSRIZMQXDRPCL-YPRYNEQBSA-N
MW538.60 g/mol
LogP5.74
Rot. Bonds13

About methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate

methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate (PubChem CID 56951542) has the molecular formula C29H37F3O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate
PubChem CID56951542
Molecular FormulaC29H37F3O6
Molecular Weight538.60 g/mol
Exact Mass538.25
IUPAC Namemethyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate
SMILESCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H]1C[C@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCC(=O)OC
InChIInChI=1S/C29H37F3O6/c1-4-23(38-27(34)28(36-3,29(30,31)32)18-12-8-7-9-13-18)22-16-20(22)21-17-24-26(37-24)19(21)14-10-5-6-11-15-25(33)35-2/h7-10,12-14,19-24,26H,4-6,11,15-17H2,1-3H3/b14-10-/t19-,20-,21+,22+,23+,24-,26+,28+/m0/s1
InChIKeyFGSRIZMQXDRPCL-YPRYNEQBSA-N
XLogP5.74
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate with MolForge

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Related Compounds

methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate
CID 22832800
[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10715166
[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637867
[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101461211
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10649314
methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate
CID 70624812
[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100982531
methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
CID 10836532
[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697920

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate (CID 56951542) is methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate is CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H]1C[C@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate?
The InChIKey is FGSRIZMQXDRPCL-YPRYNEQBSA-N. The full InChI is InChI=1S/C29H37F3O6/c1-4-23(38-27(34)28(36-3,29(30,31)32)18-12-8-7-9-13-18)22-16-20(22)21-17-24-26(37-24)19(21)14-10-5-6-11-15-25(33)35-2/h7-10,12-14,19-24,26H,4-6,11,15-17H2,1-3H3/b14-10-/t19-,20-,21+,22+,23+,24-,26+,28+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate?
methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate has a molecular weight of 538.60 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoate is sourced from PubChem (CID 56951542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).