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

C23H36F2O5 — CID 58696573

IUPACmethyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C23H36F2O5/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3/h13,15,18-20H,4-12,14,16H2,1-3H3/b15-13+/t18-,19?,20+/m1/s1
InChIKeyCPZJJIICWRTJOJ-CGKULGQSSA-N
MW430.53 g/mol
LogP5.41
Rot. Bonds14

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

methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate (PubChem CID 58696573) has the molecular formula C23H36F2O5 and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate
PubChem CID58696573
Molecular FormulaC23H36F2O5
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Namemethyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](OC(C)=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C23H36F2O5/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3/h13,15,18-20H,4-12,14,16H2,1-3H3/b15-13+/t18-,19?,20+/m1/s1
InChIKeyCPZJJIICWRTJOJ-CGKULGQSSA-N
XLogP5.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.41
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-oxooct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate (CID 58696573) is methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate is CCCCC(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-oxooct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is CPZJJIICWRTJOJ-CGKULGQSSA-N. The full InChI is InChI=1S/C23H36F2O5/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3/h13,15,18-20H,4-12,14,16H2,1-3H3/b15-13+/t18-,19?,20+/m1/s1.
What are the key properties of methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate?
methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 430.53 g/mol, XLogP of 5.41, 14 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-oxooct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 58696573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).