methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate

C31H49F3O7 — CID 70487915

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate
SMILESCCCCC(F)(F)[C@@H](/C=C/[C@@H]1[C@@H](C(F)/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H49F3O7/c1-3-4-18-31(33,34)26(41-29-15-9-11-20-39-29)17-16-22-25(40-28-14-8-10-19-38-28)21-24(35)30(22)23(32)12-6-5-7-13-27(36)37-2/h6,12,16-17,22-26,28-30,35H,3-5,7-11,13-15,18-21H2,1-2H3/b12-6-,17-16+/t22-,23?,24-,25+,26+,28?,29?,30-/m0/s1
InChIKeyMOQQVSYKEDTDRT-PHYSYWOGSA-N
MW590.72 g/mol
LogP6.43
Rot. Bonds16

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate (PubChem CID 70487915) has the molecular formula C31H49F3O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate
PubChem CID70487915
Molecular FormulaC31H49F3O7
Molecular Weight590.72 g/mol
Exact Mass590.34
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate
SMILESCCCCC(F)(F)[C@@H](/C=C/[C@@H]1[C@@H](C(F)/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H49F3O7/c1-3-4-18-31(33,34)26(41-29-15-9-11-20-39-29)17-16-22-25(40-28-14-8-10-19-38-28)21-24(35)30(22)23(32)12-6-5-7-13-27(36)37-2/h6,12,16-17,22-26,28-30,35H,3-5,7-11,13-15,18-21H2,1-2H3/b12-6-,17-16+/t22-,23?,24-,25+,26+,28?,29?,30-/m0/s1
InChIKeyMOQQVSYKEDTDRT-PHYSYWOGSA-N
XLogP6.43
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
CID 56991013
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70488382
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]hept-5-enoate
CID 54225808
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 88735860
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate (CID 70487915) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate is CCCCC(F)(F)[C@@H](/C=C/[C@@H]1[C@@H](C(F)/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate?
The InChIKey is MOQQVSYKEDTDRT-PHYSYWOGSA-N. The full InChI is InChI=1S/C31H49F3O7/c1-3-4-18-31(33,34)26(41-29-15-9-11-20-39-29)17-16-22-25(40-28-14-8-10-19-38-28)21-24(35)30(22)23(32)12-6-5-7-13-27(36)37-2/h6,12,16-17,22-26,28-30,35H,3-5,7-11,13-15,18-21H2,1-2H3/b12-6-,17-16+/t22-,23?,24-,25+,26+,28?,29?,30-/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate has a molecular weight of 590.72 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-fluorohept-5-enoate is sourced from PubChem (CID 70487915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).