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

C28H44F2O7 — CID 90949907

IUPACmethyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC=C1C(CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H44F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h15,21,23-24,27H,4-14,16-19H2,1-3H3/t21?,23-,24+,27?/m0/s1
InChIKeyMRXLIZJICVDLFN-GQRYIAOYSA-N
MW530.65 g/mol
LogP6.07
Rot. Bonds16

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

methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 90949907) has the molecular formula C28H44F2O7 and a molecular weight of 530.65 g/mol. Its IUPAC name is methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID90949907
Molecular FormulaC28H44F2O7
Molecular Weight530.65 g/mol
Exact Mass530.31
IUPAC Namemethyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC=C1C(CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H44F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h15,21,23-24,27H,4-14,16-19H2,1-3H3/t21?,23-,24+,27?/m0/s1
InChIKeyMRXLIZJICVDLFN-GQRYIAOYSA-N
XLogP6.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.07
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-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 90949907) is methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCCC(F)(F)C(=O)CC=C1C(CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is MRXLIZJICVDLFN-GQRYIAOYSA-N. The full InChI is InChI=1S/C28H44F2O7/c1-4-5-17-28(29,30)25(32)16-15-22-21(12-8-6-7-9-13-26(33)34-3)23(36-20(2)31)19-24(22)37-27-14-10-11-18-35-27/h15,21,23-24,27H,4-14,16-19H2,1-3H3/t21?,23-,24+,27?/m0/s1.
What are the key properties of methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 530.65 g/mol, XLogP of 6.07, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 90949907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).