6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid

C25H34O6 — CID 134144861

IUPAC6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C25H34O6/c26-19(17-30-20-8-4-2-5-9-20)12-14-21-22-13-11-18(7-3-1-6-10-25(28)29)16-31-24(22)15-23(21)27/h2,4-5,8-9,11-12,14,19,21-24,26-27H,1,3,6-7,10,13,15-17H2,(H,28,29)/b14-12+/t19-,21-,22-,23-,24+/m1/s1
InChIKeyMNMBYWCWGTYZOH-KKFXVKMKSA-N
MW430.54 g/mol
LogP3.73
Rot. Bonds11

About 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid

6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid (PubChem CID 134144861) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid
PubChem CID134144861
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C25H34O6/c26-19(17-30-20-8-4-2-5-9-20)12-14-21-22-13-11-18(7-3-1-6-10-25(28)29)16-31-24(22)15-23(21)27/h2,4-5,8-9,11-12,14,19,21-24,26-27H,1,3,6-7,10,13,15-17H2,(H,28,29)/b14-12+/t19-,21-,22-,23-,24+/m1/s1
InChIKeyMNMBYWCWGTYZOH-KKFXVKMKSA-N
XLogP3.73
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid (CID 134144861) is 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid is O=C(O)CCCCCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid?
The InChIKey is MNMBYWCWGTYZOH-KKFXVKMKSA-N. The full InChI is InChI=1S/C25H34O6/c26-19(17-30-20-8-4-2-5-9-20)12-14-21-22-13-11-18(7-3-1-6-10-25(28)29)16-31-24(22)15-23(21)27/h2,4-5,8-9,11-12,14,19,21-24,26-27H,1,3,6-7,10,13,15-17H2,(H,28,29)/b14-12+/t19-,21-,22-,23-,24+/m1/s1.
What are the key properties of 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid?
6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid has a molecular weight of 430.54 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid is sourced from PubChem (CID 134144861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).