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

C24H34O6 — CID 68749130

IUPAC4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESCc1ccccc1OC[C@H](O)C=C[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O
InChIInChI=1S/C24H34O6/c1-16-5-2-3-7-22(16)30-15-18(25)10-12-19-20-11-9-17(6-4-8-24(27)28)14-29-23(20)13-21(19)26/h2-3,5,7,10,12,17-21,23,25-26H,4,6,8-9,11,13-15H2,1H3,(H,27,28)/t17-,18+,19+,20+,21+,23-/m0/s1
InChIKeyLHEAILVKLVQLOQ-JTCPLQINSA-N
MW418.53 g/mol
LogP3.34
Rot. Bonds9

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

4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (PubChem CID 68749130) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
PubChem CID68749130
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESCc1ccccc1OC[C@H](O)C=C[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O
InChIInChI=1S/C24H34O6/c1-16-5-2-3-7-22(16)30-15-18(25)10-12-19-20-11-9-17(6-4-8-24(27)28)14-29-23(20)13-21(19)26/h2-3,5,7,10,12,17-21,23,25-26H,4,6,8-9,11,13-15H2,1H3,(H,27,28)/t17-,18+,19+,20+,21+,23-/m0/s1
InChIKeyLHEAILVKLVQLOQ-JTCPLQINSA-N
XLogP3.34
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (CID 68749130) is 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is Cc1ccccc1OC[C@H](O)C=C[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The InChIKey is LHEAILVKLVQLOQ-JTCPLQINSA-N. The full InChI is InChI=1S/C24H34O6/c1-16-5-2-3-7-22(16)30-15-18(25)10-12-19-20-11-9-17(6-4-8-24(27)28)14-29-23(20)13-21(19)26/h2-3,5,7,10,12,17-21,23,25-26H,4,6,8-9,11,13-15H2,1H3,(H,27,28)/t17-,18+,19+,20+,21+,23-/m0/s1.
What are the key properties of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid has a molecular weight of 418.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is sourced from PubChem (CID 68749130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).