methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate

C22H37BrO4 — CID 56634510

IUPACmethyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC(C)[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](Br)C[C@H]1O
InChIInChI=1S/C22H37BrO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h6,8,13-14,16-21,24-25H,4-5,7,9-12,15H2,1-3H3/t16?,17-,18-,19+,20-,21-/m1/s1
InChIKeyPWIHBMSBBQRURF-FOJWHBMDSA-N
MW445.44 g/mol
LogP4.78
Rot. Bonds12

About methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 56634510) has the molecular formula C22H37BrO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID56634510
Molecular FormulaC22H37BrO4
Molecular Weight445.44 g/mol
Exact Mass444.19
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC(C)[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](Br)C[C@H]1O
InChIInChI=1S/C22H37BrO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h6,8,13-14,16-21,24-25H,4-5,7,9-12,15H2,1-3H3/t16?,17-,18-,19+,20-,21-/m1/s1
InChIKeyPWIHBMSBBQRURF-FOJWHBMDSA-N
XLogP4.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70606629
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(E,3S)-3-hydroxy-4,7-dimethyloct-1-enyl]cyclopentyl]heptanoate
CID 70464949
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-cyclohexyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70602769
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
CID 57174326
methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate
CID 57030729
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
CID 56608287
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
CID 139626842

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate (CID 56634510) is methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC(C)[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](Br)C[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is PWIHBMSBBQRURF-FOJWHBMDSA-N. The full InChI is InChI=1S/C22H37BrO4/c1-4-5-10-16(2)20(24)14-13-18-17(19(23)15-21(18)25)11-8-6-7-9-12-22(26)27-3/h6,8,13-14,16-21,24-25H,4-5,7,9-12,15H2,1-3H3/t16?,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 445.44 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 56634510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).