methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C30H40F2O7 — CID 91461849

IUPACmethyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(=CCC(=O)C(F)(F)c2ccccc2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C30H40F2O7/c1-21(33)38-25-20-26(39-29-16-10-11-19-37-29)24(23(25)14-8-3-4-9-15-28(35)36-2)17-18-27(34)30(31,32)22-12-6-5-7-13-22/h5-7,12-13,17,23,25-26,29H,3-4,8-11,14-16,18-20H2,1-2H3/t23-,25+,26-,29?/m1/s1
InChIKeyIKYSEVSIDOEHER-HHJGLNSVSA-N
MW550.64 g/mol
LogP6.04
Rot. Bonds14

About methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 91461849) has the molecular formula C30H40F2O7 and a molecular weight of 550.64 g/mol. Its IUPAC name is methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID91461849
Molecular FormulaC30H40F2O7
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Namemethyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(=CCC(=O)C(F)(F)c2ccccc2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C30H40F2O7/c1-21(33)38-25-20-26(39-29-16-10-11-19-37-29)24(23(25)14-8-3-4-9-15-28(35)36-2)17-18-27(34)30(31,32)22-12-6-5-7-13-22/h5-7,12-13,17,23,25-26,29H,3-4,8-11,14-16,18-20H2,1-2H3/t23-,25+,26-,29?/m1/s1
InChIKeyIKYSEVSIDOEHER-HHJGLNSVSA-N
XLogP6.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 91461849) is methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1C(=CCC(=O)C(F)(F)c2ccccc2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is IKYSEVSIDOEHER-HHJGLNSVSA-N. The full InChI is InChI=1S/C30H40F2O7/c1-21(33)38-25-20-26(39-29-16-10-11-19-37-29)24(23(25)14-8-3-4-9-15-28(35)36-2)17-18-27(34)30(31,32)22-12-6-5-7-13-22/h5-7,12-13,17,23,25-26,29H,3-4,8-11,14-16,18-20H2,1-2H3/t23-,25+,26-,29?/m1/s1.
What are the key properties of methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 550.64 g/mol, XLogP of 6.04, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 91461849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).