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

C21H32F2O5 — CID 58696579

IUPACmethyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate
SMILESCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C21H32F2O5/c1-4-21(22,23)19(25)14-12-16-11-13-18(28-15(2)24)17(16)9-7-5-6-8-10-20(26)27-3/h12,14,16-18H,4-11,13H2,1-3H3/b14-12+/t16-,17?,18+/m1/s1
InChIKeyGCTWGNWGAAYGDO-VYCXIYHPSA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds12

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

methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate (PubChem CID 58696579) has the molecular formula C21H32F2O5 and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate
PubChem CID58696579
Molecular FormulaC21H32F2O5
Molecular Weight402.48 g/mol
Exact Mass402.22
IUPAC Namemethyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate
SMILESCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C21H32F2O5/c1-4-21(22,23)19(25)14-12-16-11-13-18(28-15(2)24)17(16)9-7-5-6-8-10-20(26)27-3/h12,14,16-18H,4-11,13H2,1-3H3/b14-12+/t16-,17?,18+/m1/s1
InChIKeyGCTWGNWGAAYGDO-VYCXIYHPSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate (CID 58696579) is methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate is CCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate?
The InChIKey is GCTWGNWGAAYGDO-VYCXIYHPSA-N. The full InChI is InChI=1S/C21H32F2O5/c1-4-21(22,23)19(25)14-12-16-11-13-18(28-15(2)24)17(16)9-7-5-6-8-10-20(26)27-3/h12,14,16-18H,4-11,13H2,1-3H3/b14-12+/t16-,17?,18+/m1/s1.
What are the key properties of methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate?
methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate has a molecular weight of 402.48 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 58696579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).