propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

C31H46O6 — CID 68748821

IUPACpropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/CCOc3ccccc3)[C@H](OC3CCCCO3)C[C@@H]2OC1
InChIInChI=1S/C31H46O6/c1-23(2)36-30(32)15-10-11-24-17-18-27-26(14-6-8-19-33-25-12-4-3-5-13-25)29(21-28(27)35-22-24)37-31-16-7-9-20-34-31/h3-6,12-14,23-24,26-29,31H,7-11,15-22H2,1-2H3/b14-6+/t24-,26+,27+,28-,29+,31?/m0/s1
InChIKeyYRJWKMNAGUQILN-RUVAYVLMSA-N
MW514.70 g/mol
LogP6.48
Rot. Bonds12

About propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate (PubChem CID 68748821) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
PubChem CID68748821
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Namepropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/CCOc3ccccc3)[C@H](OC3CCCCO3)C[C@@H]2OC1
InChIInChI=1S/C31H46O6/c1-23(2)36-30(32)15-10-11-24-17-18-27-26(14-6-8-19-33-25-12-4-3-5-13-25)29(21-28(27)35-22-24)37-31-16-7-9-20-34-31/h3-6,12-14,23-24,26-29,31H,7-11,15-22H2,1-2H3/b14-6+/t24-,26+,27+,28-,29+,31?/m0/s1
InChIKeyYRJWKMNAGUQILN-RUVAYVLMSA-N
XLogP6.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The IUPAC name of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate (CID 68748821) is propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.
What is the SMILES notation for propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The canonical SMILES for propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate is CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/CCOc3ccccc3)[C@H](OC3CCCCO3)C[C@@H]2OC1.
What is the InChIKey of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The InChIKey is YRJWKMNAGUQILN-RUVAYVLMSA-N. The full InChI is InChI=1S/C31H46O6/c1-23(2)36-30(32)15-10-11-24-17-18-27-26(14-6-8-19-33-25-12-4-3-5-13-25)29(21-28(27)35-22-24)37-31-16-7-9-20-34-31/h3-6,12-14,23-24,26-29,31H,7-11,15-22H2,1-2H3/b14-6+/t24-,26+,27+,28-,29+,31?/m0/s1.
What are the key properties of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate has a molecular weight of 514.70 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate is sourced from PubChem (CID 68748821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).