1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C33H40F2O8 — CID 129289259

IUPAC1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESC#CCC(CC#C)COC(=O)OC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C33H40F2O8/c1-4-13-25(14-5-2)22-40-32(39)43-24(3)42-31(38)18-12-7-6-11-17-27-28(30(37)21-29(27)36)19-20-33(34,35)23-41-26-15-9-8-10-16-26/h1-2,6,8-11,15-16,19-20,24-25,27-30,36-37H,7,12-14,17-18,21-23H2,3H3/b11-6-,20-19+/t24?,27-,28-,29+,30-/m1/s1
InChIKeyZONBTLSVGYQQJH-KPBHBWINSA-N
MW602.67 g/mol
LogP5.44
Rot. Bonds17

About 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 129289259) has the molecular formula C33H40F2O8 and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID129289259
Molecular FormulaC33H40F2O8
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESC#CCC(CC#C)COC(=O)OC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C33H40F2O8/c1-4-13-25(14-5-2)22-40-32(39)43-24(3)42-31(38)18-12-7-6-11-17-27-28(30(37)21-29(27)36)19-20-33(34,35)23-41-26-15-9-8-10-16-26/h1-2,6,8-11,15-16,19-20,24-25,27-30,36-37H,7,12-14,17-18,21-23H2,3H3/b11-6-,20-19+/t24?,27-,28-,29+,30-/m1/s1
InChIKeyZONBTLSVGYQQJH-KPBHBWINSA-N
XLogP5.44
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-7-[(1S,2S,3S,5R)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 124935051
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 158452208
[(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657737
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenoxypent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162282565
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
CID 123715851
[(3R,3aR,6R,6aR)-6-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657735
3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 174806132
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 91540078
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 129289259) is 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is C#CCC(CC#C)COC(=O)OC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is ZONBTLSVGYQQJH-KPBHBWINSA-N. The full InChI is InChI=1S/C33H40F2O8/c1-4-13-25(14-5-2)22-40-32(39)43-24(3)42-31(38)18-12-7-6-11-17-27-28(30(37)21-29(27)36)19-20-33(34,35)23-41-26-15-9-8-10-16-26/h1-2,6,8-11,15-16,19-20,24-25,27-30,36-37H,7,12-14,17-18,21-23H2,3H3/b11-6-,20-19+/t24?,27-,28-,29+,30-/m1/s1.
What are the key properties of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 602.67 g/mol, XLogP of 5.44, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 129289259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).