4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C92H126O26P2 — CID 161061584

About 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 161061584) has the molecular formula C92H126O26P2 and a molecular weight of 1709.94 g/mol. Its IUPAC name is 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

• Compound Name: 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• PubChem CID: 161061584
• Molecular Formula: C92H126O26P2
• Molecular Weight: 1709.94 g/mol
• Exact Mass: 1708.80
• IUPAC Name: 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• SMILES: CC#CC[C@@H](C)C(=O)CP(=O)(CO)CO.CC#CC[C@@H](C)[C@@H](O)/C=C/[C@H]1[C@@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@@H]1O.CC#CC[C@H](C)C(=O)CP(=O)(CO)CO.CC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1[C@@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@@H]1O.CC(=O)O[C@@H]1C=C[C@@H](O)C1.COC(=O)CCCc1cccc2c1O[C@@H]1C[C@H](O)[C@@H](CO)[C@H]21
• InChI: InChI=1S/2C24H30O5.C17H22O5.2C10H17O4P.C7H10O3/c2*1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;1-21-15(20)7-3-5-10-4-2-6-11-16-12(9-18)13(19)8-14(16)22-17(10)11;2*1-3-4-5-9(2)10(13)6-15(14,7-11)8-12;1-5(8)10-7-3-2-6(9)4-7/h2*5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);2,4,6,12-14,16,18-19H,3,5,7-9H2,1H3;2*9,11-12H,5-8H2,1-2H3;2-3,6-7,9H,4H2,1H3/b2*13-12+;;;;/t15-,17+,19-,20-,21+,23+;15-,17-,19+,20+,21-,23-;12-,13+,14-,16+;2*9-;6-,7-/m011101/s1
• InChIKey: UDLUEWJGVNWKFT-ZOZVHIRZSA-N
• XLogP: 9.95
• TPSA: 445.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.94
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The IUPAC name of 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 161061584) is 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

What is the SMILES notation for 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The canonical SMILES for 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is CC#CC[C@@H](C)C(=O)CP(=O)(CO)CO.CC#CC[C@@H](C)[C@@H](O)/C=C/[C@H]1[C@@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@@H]1O.CC#CC[C@H](C)C(=O)CP(=O)(CO)CO.CC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1[C@@H]2c3cccc(CCCC(=O)O)c3O[C@@H]2C[C@@H]1O.CC(=O)O[C@@H]1C=C[C@@H](O)C1.COC(=O)CCCc1cccc2c1O[C@@H]1C[C@H](O)[C@@H](CO)[C@H]21.

What is the InChIKey of 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The InChIKey is UDLUEWJGVNWKFT-ZOZVHIRZSA-N. The full InChI is InChI=1S/2C24H30O5.C17H22O5.2C10H17O4P.C7H10O3/c2*1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;1-21-15(20)7-3-5-10-4-2-6-11-16-12(9-18)13(19)8-14(16)22-17(10)11;2*1-3-4-5-9(2)10(13)6-15(14,7-11)8-12;1-5(8)10-7-3-2-6(9)4-7/h2*5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);2,4,6,12-14,16,18-19H,3,5,7-9H2,1H3;2*9,11-12H,5-8H2,1-2H3;2-3,6-7,9H,4H2,1H3/b2*13-12+;;;;/t15-,17+,19-,20-,21+,23+;15-,17-,19+,20+,21-,23-;12-,13+,14-,16+;2*9-;6-,7-/m011101/s1.

What are the key properties of 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 1709.94 g/mol, XLogP of 9.95, 34 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(3S)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;(3R)-1-[bis(hydroxymethyl)phosphoryl]-3-methylhept-5-yn-2-one;[(1S,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;methyl 4-[(1R,2S,3aR,8bR)-2-hydroxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 161061584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).