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

C28H42O6 — CID 68749852

IUPAC6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
SMILESCCCC(CCCC[C@H]1CC[C@@H]2[C@@H](C=C[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C28H42O6/c1-2-8-21(28(31)32)10-7-6-9-20-13-15-25-24(26(30)17-27(25)34-18-20)16-14-22(29)19-33-23-11-4-3-5-12-23/h3-5,11-12,14,16,20-22,24-27,29-30H,2,6-10,13,15,17-19H2,1H3,(H,31,32)/t20-,21?,22+,24+,25+,26+,27-/m0/s1
InChIKeyUSLRAABORQUDEW-JPSZUWDDSA-N
MW474.64 g/mol
LogP4.84
Rot. Bonds13

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

6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid (PubChem CID 68749852) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid.

Molecular Properties

Compound Name6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
PubChem CID68749852
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
SMILESCCCC(CCCC[C@H]1CC[C@@H]2[C@@H](C=C[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C28H42O6/c1-2-8-21(28(31)32)10-7-6-9-20-13-15-25-24(26(30)17-27(25)34-18-20)16-14-22(29)19-33-23-11-4-3-5-12-23/h3-5,11-12,14,16,20-22,24-27,29-30H,2,6-10,13,15,17-19H2,1H3,(H,31,32)/t20-,21?,22+,24+,25+,26+,27-/m0/s1
InChIKeyUSLRAABORQUDEW-JPSZUWDDSA-N
XLogP4.84
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.84
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-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid with MolForge

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Related Compounds

2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748877
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68749430
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749802
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3,4-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68753721
3-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 134157766
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748280
6-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
CID 68747166
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68747723
4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid
CID 68751661
(E)-4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid
CID 68751660
4-[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68750783

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid?
The IUPAC name of 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid (CID 68749852) is 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid.
What is the SMILES notation for 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid?
The canonical SMILES for 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid is CCCC(CCCC[C@H]1CC[C@@H]2[C@@H](C=C[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1)C(=O)O.
What is the InChIKey of 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid?
The InChIKey is USLRAABORQUDEW-JPSZUWDDSA-N. The full InChI is InChI=1S/C28H42O6/c1-2-8-21(28(31)32)10-7-6-9-20-13-15-25-24(26(30)17-27(25)34-18-20)16-14-22(29)19-33-23-11-4-3-5-12-23/h3-5,11-12,14,16,20-22,24-27,29-30H,2,6-10,13,15,17-19H2,1H3,(H,31,32)/t20-,21?,22+,24+,25+,26+,27-/m0/s1.
What are the key properties of 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid?
6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid has a molecular weight of 474.64 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid is sourced from PubChem (CID 68749852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).