methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

C25H40F2O4 — CID 140622779

IUPACmethyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/C(F)(F)CCC3CCCCC3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C25H40F2O4/c1-30-24(29)9-5-8-19-10-11-21-20(22(28)16-23(21)31-17-19)13-15-25(26,27)14-12-18-6-3-2-4-7-18/h13,15,18-23,28H,2-12,14,16-17H2,1H3/b15-13+/t19-,20+,21+,22+,23-/m0/s1
InChIKeyRGXNRYUOHKLVHU-CEQAYUCLSA-N
MW442.59 g/mol
LogP5.67
Rot. Bonds9

About methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate (PubChem CID 140622779) has the molecular formula C25H40F2O4 and a molecular weight of 442.59 g/mol. Its IUPAC name is methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
PubChem CID140622779
Molecular FormulaC25H40F2O4
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Namemethyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/C(F)(F)CCC3CCCCC3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C25H40F2O4/c1-30-24(29)9-5-8-19-10-11-21-20(22(28)16-23(21)31-17-19)13-15-25(26,27)14-12-18-6-3-2-4-7-18/h13,15,18-23,28H,2-12,14,16-17H2,1H3/b15-13+/t19-,20+,21+,22+,23-/m0/s1
InChIKeyRGXNRYUOHKLVHU-CEQAYUCLSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
CID 68749754
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622794
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
CID 68751825
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
CID 68748631
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
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
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622834
4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749439
4-[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68750404
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
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
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 methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The IUPAC name of methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate (CID 140622779) is methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate is COC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/C(F)(F)CCC3CCCCC3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The InChIKey is RGXNRYUOHKLVHU-CEQAYUCLSA-N. The full InChI is InChI=1S/C25H40F2O4/c1-30-24(29)9-5-8-19-10-11-21-20(22(28)16-23(21)31-17-19)13-15-25(26,27)14-12-18-6-3-2-4-7-18/h13,15,18-23,28H,2-12,14,16-17H2,1H3/b15-13+/t19-,20+,21+,22+,23-/m0/s1.
What are the key properties of methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate has a molecular weight of 442.59 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5aR,6R,7R,8aS)-6-[(E)-5-cyclohexyl-3,3-difluoropent-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate is sourced from PubChem (CID 140622779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).