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

C29H46F2O7 — CID 22884839

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCC[C@@H](C)C(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H46F2O7/c1-5-12-20(2)29(30,31)26(33)17-16-23-22(13-8-6-7-9-14-27(34)35-4)24(37-21(3)32)19-25(23)38-28-15-10-11-18-36-28/h16-17,20,22-25,28H,5-15,18-19H2,1-4H3/b17-16+/t20-,22-,23-,24+,25-,28?/m1/s1
InChIKeyDHPRIYJMHCIFJJ-BTYAJLFGSA-N
MW544.68 g/mol
LogP6.18
Rot. Bonds16

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

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 22884839) has the molecular formula C29H46F2O7 and a molecular weight of 544.68 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID22884839
Molecular FormulaC29H46F2O7
Molecular Weight544.68 g/mol
Exact Mass544.32
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCC[C@@H](C)C(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H46F2O7/c1-5-12-20(2)29(30,31)26(33)17-16-23-22(13-8-6-7-9-14-27(34)35-4)24(37-21(3)32)19-25(23)38-28-15-10-11-18-36-28/h16-17,20,22-25,28H,5-15,18-19H2,1-4H3/b17-16+/t20-,22-,23-,24+,25-,28?/m1/s1
InChIKeyDHPRIYJMHCIFJJ-BTYAJLFGSA-N
XLogP6.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-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,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 22884839) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCC[C@@H](C)C(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is DHPRIYJMHCIFJJ-BTYAJLFGSA-N. The full InChI is InChI=1S/C29H46F2O7/c1-5-12-20(2)29(30,31)26(33)17-16-23-22(13-8-6-7-9-14-27(34)35-4)24(37-21(3)32)19-25(23)38-28-15-10-11-18-36-28/h16-17,20,22-25,28H,5-15,18-19H2,1-4H3/b17-16+/t20-,22-,23-,24+,25-,28?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 544.68 g/mol, XLogP of 6.18, 16 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,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 22884839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).