methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C30H44F2O7 — CID 10875351

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESC=C1CCC(C(F)(F)C(=O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]2OC2CCCCO2)C1
InChIInChI=1S/C30H44F2O7/c1-20-13-14-22(18-20)30(31,32)27(34)16-15-24-23(10-6-4-5-7-11-28(35)36-3)25(38-21(2)33)19-26(24)39-29-12-8-9-17-37-29/h15-16,22-26,29H,1,4-14,17-19H2,2-3H3/b16-15+/t22?,23-,24-,25+,26-,29?/m1/s1
InChIKeyFKQKAXJIHMWBIZ-LILNVTBESA-N
MW554.67 g/mol
LogP6.10
Rot. Bonds14

About methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 10875351) has the molecular formula C30H44F2O7 and a molecular weight of 554.67 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID10875351
Molecular FormulaC30H44F2O7
Molecular Weight554.67 g/mol
Exact Mass554.31
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESC=C1CCC(C(F)(F)C(=O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]2OC2CCCCO2)C1
InChIInChI=1S/C30H44F2O7/c1-20-13-14-22(18-20)30(31,32)27(34)16-15-24-23(10-6-4-5-7-11-28(35)36-3)25(38-21(2)33)19-26(24)39-29-12-8-9-17-37-29/h15-16,22-26,29H,1,4-14,17-19H2,2-3H3/b16-15+/t22?,23-,24-,25+,26-,29?/m1/s1
InChIKeyFKQKAXJIHMWBIZ-LILNVTBESA-N
XLogP6.10
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.10
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 10875351) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is C=C1CCC(C(F)(F)C(=O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]2OC2CCCCO2)C1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is FKQKAXJIHMWBIZ-LILNVTBESA-N. The full InChI is InChI=1S/C30H44F2O7/c1-20-13-14-22(18-20)30(31,32)27(34)16-15-24-23(10-6-4-5-7-11-28(35)36-3)25(38-21(2)33)19-26(24)39-29-12-8-9-17-37-29/h15-16,22-26,29H,1,4-14,17-19H2,2-3H3/b16-15+/t22?,23-,24-,25+,26-,29?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 554.67 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-4-(3-methylidenecyclopentyl)-3-oxobut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 10875351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).