[(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

C34H44F2N2O15 — CID 122657735

IUPAC[(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
SMILESO=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C34H44F2N2O15/c35-34(36,21-49-22-9-4-3-5-10-22)16-15-25-24(26(39)17-27(25)40)12-6-1-2-7-13-30(41)51-28-19-47-33-29(20-48-32(28)33)52-31(42)14-8-11-23(53-38(45)46)18-50-37(43)44/h1,3-6,9-10,15-16,23-29,32-33,39-40H,2,7-8,11-14,17-21H2/b6-1-,16-15+/t23?,24-,25-,26+,27-,28-,29-,32-,33-/m1/s1
InChIKeyCVOJDLTWMDLBGI-DWNPXRCQSA-N
MW758.72 g/mol
LogP3.31
Rot. Bonds22

About [(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

[(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 (PubChem CID 122657735) has the molecular formula C34H44F2N2O15 and a molecular weight of 758.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122657735
Molecular FormulaC34H44F2N2O15
Molecular Weight758.72 g/mol
Exact Mass758.27
IUPAC Name[(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
SMILESO=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C34H44F2N2O15/c35-34(36,21-49-22-9-4-3-5-10-22)16-15-25-24(26(39)17-27(25)40)12-6-1-2-7-13-30(41)51-28-19-47-33-29(20-48-32(28)33)52-31(42)14-8-11-23(53-38(45)46)18-50-37(43)44/h1,3-6,9-10,15-16,23-29,32-33,39-40H,2,7-8,11-14,17-21H2/b6-1-,16-15+/t23?,24-,25-,26+,27-,28-,29-,32-,33-/m1/s1
InChIKeyCVOJDLTWMDLBGI-DWNPXRCQSA-N
XLogP3.31
TPSA225.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Launch Full Analysis

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
[(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)-7-[(1R,3R,5S)-2-[(E,3R)-3-(5,6-dinitrooxyhexanoyloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 145161918
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
[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate
CID 137357611
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenoxypent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162282565
(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
2-nitrooxyethyl (Z)-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 11432777
[(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
CID 58209453
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
[3-(nitrooxymethyl)phenyl] (Z)-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 58963211
5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate
CID 137357588

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(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?
The InChIKey is CVOJDLTWMDLBGI-DWNPXRCQSA-N. The full InChI is InChI=1S/C34H44F2N2O15/c35-34(36,21-49-22-9-4-3-5-10-22)16-15-25-24(26(39)17-27(25)40)12-6-1-2-7-13-30(41)51-28-19-47-33-29(20-48-32(28)33)52-31(42)14-8-11-23(53-38(45)46)18-50-37(43)44/h1,3-6,9-10,15-16,23-29,32-33,39-40H,2,7-8,11-14,17-21H2/b6-1-,16-15+/t23?,24-,25-,26+,27-,28-,29-,32-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 758.72 g/mol, XLogP of 3.31, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 122657735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).