(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C163H261N3O24 — CID 160656613

IUPAC(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.CCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/C(C)=C/CC=C(C)C)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/COCOC)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(C)cc3)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(N=[N+]=[N-])cc3)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccco3)[C@H]2C1.COCOC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C24H40O2.C23H40O3.C23H34O2.C22H31N3O2.C20H30O3.C19H34O4.C16H26O5.C16H26O3/c1-18(2)9-8-10-19(3)12-13-22-23-16-20(11-6-5-7-14-26-4)15-21(23)17-24(22)25;1-2-3-4-5-6-7-8-9-10-11-12-20-21-16-18(13-14-23(25)26)15-19(21)17-22(20)24;1-17-7-9-18(10-8-17)11-12-21-22-15-19(6-4-3-5-13-25-2)14-20(22)16-23(21)24;1-27-12-4-2-3-5-17-13-18-15-22(26)20(21(18)14-17)11-8-16-6-9-19(10-7-16)24-25-23;1-22-10-4-2-3-6-15-12-16-14-20(21)18(19(16)13-15)9-8-17-7-5-11-23-17;1-21-9-5-3-4-7-15-11-16-13-19(20)17(18(16)12-15)8-6-10-23-14-22-2;1-20-10-21-6-2-3-13-14-8-11(4-5-16(18)19)7-12(14)9-15(13)17;1-2-3-4-5-13-14-9-11(6-7-16(18)19)8-12(14)10-15(13)17/h9-10,12-13,20-25H,5-8,11,14-17H2,1-4H3;11-12,18-22,24H,2-10,13-17H2,1H3,(H,25,26);7-12,19-24H,3-6,13-16H2,1-2H3;6-11,17-18,20-22,26H,2-5,12-15H2,1H3;5,7-9,11,15-16,18-21H,2-4,6,10,12-14H2,1H3;6,8,15-20H,3-5,7,9-14H2,1-2H3;2-3,11-15,17H,4-10H2,1H3,(H,18,19);4-5,11-15,17H,2-3,6-10H2,1H3,(H,18,19)/b13-12+,19-10+;2*12-11+;11-8+;9-8+;8-6+;3-2+;5-4+/t20?,21-,22+,23-,24+;18?,19-,20+,21-,22+;19?,20-,21+,22-,23+;17?,18-,20+,21-,22+;15?,16-,18+,19-,20+;15?,16-,17+,18-,19+;2*11?,12-,13+,14-,15+/m00000000/s1
InChIKeyRLDATBWLWDFNTO-CLPSPYNTSA-N
MW2646.88 g/mol
LogP36.34
Rot. Bonds73

About (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 160656613) has the molecular formula C163H261N3O24 and a molecular weight of 2646.88 g/mol. Its IUPAC name is (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID160656613
Molecular FormulaC163H261N3O24
Molecular Weight2646.88 g/mol
Exact Mass2644.93
IUPAC Name(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.CCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/C(C)=C/CC=C(C)C)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/COCOC)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(C)cc3)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(N=[N+]=[N-])cc3)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccco3)[C@H]2C1.COCOC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C24H40O2.C23H40O3.C23H34O2.C22H31N3O2.C20H30O3.C19H34O4.C16H26O5.C16H26O3/c1-18(2)9-8-10-19(3)12-13-22-23-16-20(11-6-5-7-14-26-4)15-21(23)17-24(22)25;1-2-3-4-5-6-7-8-9-10-11-12-20-21-16-18(13-14-23(25)26)15-19(21)17-22(20)24;1-17-7-9-18(10-8-17)11-12-21-22-15-19(6-4-3-5-13-25-2)14-20(22)16-23(21)24;1-27-12-4-2-3-5-17-13-18-15-22(26)20(21(18)14-17)11-8-16-6-9-19(10-7-16)24-25-23;1-22-10-4-2-3-6-15-12-16-14-20(21)18(19(16)13-15)9-8-17-7-5-11-23-17;1-21-9-5-3-4-7-15-11-16-13-19(20)17(18(16)12-15)8-6-10-23-14-22-2;1-20-10-21-6-2-3-13-14-8-11(4-5-16(18)19)7-12(14)9-15(13)17;1-2-3-4-5-13-14-9-11(6-7-16(18)19)8-12(14)10-15(13)17/h9-10,12-13,20-25H,5-8,11,14-17H2,1-4H3;11-12,18-22,24H,2-10,13-17H2,1H3,(H,25,26);7-12,19-24H,3-6,13-16H2,1-2H3;6-11,17-18,20-22,26H,2-5,12-15H2,1H3;5,7-9,11,15-16,18-21H,2-4,6,10,12-14H2,1H3;6,8,15-20H,3-5,7,9-14H2,1-2H3;2-3,11-15,17H,4-10H2,1H3,(H,18,19);4-5,11-15,17H,2-3,6-10H2,1H3,(H,18,19)/b13-12+,19-10+;2*12-11+;11-8+;9-8+;8-6+;3-2+;5-4+/t20?,21-,22+,23-,24+;18?,19-,20+,21-,22+;19?,20-,21+,22-,23+;17?,18-,20+,21-,22+;15?,16-,18+,19-,20+;15?,16-,17+,18-,19+;2*11?,12-,13+,14-,15+/m00000000/s1
InChIKeyRLDATBWLWDFNTO-CLPSPYNTSA-N
XLogP36.34
TPSA418.71 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds73
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002646.88
LogP ≤ 536.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Related Compounds

(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 90135247
3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
CID 90135301
9-(furan-2-yl)non-8-enoic acid
CID 54107974
2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70516389
(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid
CID 59928970
7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 57191528
2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxynon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70444682
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate
CID 159086926
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 160656613) is (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.CCCCCCCCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/C(C)=C/CC=C(C)C)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/COCOC)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(C)cc3)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccc(N=[N+]=[N-])cc3)[C@H]2C1.COCCCCCC1C[C@H]2C[C@@H](O)[C@H](/C=C/c3ccco3)[C@H]2C1.COCOC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is RLDATBWLWDFNTO-CLPSPYNTSA-N. The full InChI is InChI=1S/C24H40O2.C23H40O3.C23H34O2.C22H31N3O2.C20H30O3.C19H34O4.C16H26O5.C16H26O3/c1-18(2)9-8-10-19(3)12-13-22-23-16-20(11-6-5-7-14-26-4)15-21(23)17-24(22)25;1-2-3-4-5-6-7-8-9-10-11-12-20-21-16-18(13-14-23(25)26)15-19(21)17-22(20)24;1-17-7-9-18(10-8-17)11-12-21-22-15-19(6-4-3-5-13-25-2)14-20(22)16-23(21)24;1-27-12-4-2-3-5-17-13-18-15-22(26)20(21(18)14-17)11-8-16-6-9-19(10-7-16)24-25-23;1-22-10-4-2-3-6-15-12-16-14-20(21)18(19(16)13-15)9-8-17-7-5-11-23-17;1-21-9-5-3-4-7-15-11-16-13-19(20)17(18(16)12-15)8-6-10-23-14-22-2;1-20-10-21-6-2-3-13-14-8-11(4-5-16(18)19)7-12(14)9-15(13)17;1-2-3-4-5-13-14-9-11(6-7-16(18)19)8-12(14)10-15(13)17/h9-10,12-13,20-25H,5-8,11,14-17H2,1-4H3;11-12,18-22,24H,2-10,13-17H2,1H3,(H,25,26);7-12,19-24H,3-6,13-16H2,1-2H3;6-11,17-18,20-22,26H,2-5,12-15H2,1H3;5,7-9,11,15-16,18-21H,2-4,6,10,12-14H2,1H3;6,8,15-20H,3-5,7,9-14H2,1-2H3;2-3,11-15,17H,4-10H2,1H3,(H,18,19);4-5,11-15,17H,2-3,6-10H2,1H3,(H,18,19)/b13-12+,19-10+;2*12-11+;11-8+;9-8+;8-6+;3-2+;5-4+/t20?,21-,22+,23-,24+;18?,19-,20+,21-,22+;19?,20-,21+,22-,23+;17?,18-,20+,21-,22+;15?,16-,18+,19-,20+;15?,16-,17+,18-,19+;2*11?,12-,13+,14-,15+/m00000000/s1.
What are the key properties of (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 2646.88 g/mol, XLogP of 36.34, 73 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 160656613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).