methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate

C23H39BrO4 — CID 56608287

IUPACmethyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C=C[C@@H](O)C(C)CC=C(C)C)[C@H](O)C[C@@H]1Br
InChIInChI=1S/C23H39BrO4/c1-16(2)11-12-17(3)21(25)14-13-19-18(20(24)15-22(19)26)9-7-5-6-8-10-23(27)28-4/h11,13-14,17-22,25-26H,5-10,12,15H2,1-4H3/t17?,18-,19-,20+,21-,22-/m1/s1
InChIKeyRSQSWXBEFSCOQL-XKYVVYCSSA-N
MW459.47 g/mol
LogP5.17
Rot. Bonds12

About methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate (PubChem CID 56608287) has the molecular formula C23H39BrO4 and a molecular weight of 459.47 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
PubChem CID56608287
Molecular FormulaC23H39BrO4
Molecular Weight459.47 g/mol
Exact Mass458.20
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C=C[C@@H](O)C(C)CC=C(C)C)[C@H](O)C[C@@H]1Br
InChIInChI=1S/C23H39BrO4/c1-16(2)11-12-17(3)21(25)14-13-19-18(20(24)15-22(19)26)9-7-5-6-8-10-23(27)28-4/h11,13-14,17-22,25-26H,5-10,12,15H2,1-4H3/t17?,18-,19-,20+,21-,22-/m1/s1
InChIKeyRSQSWXBEFSCOQL-XKYVVYCSSA-N
XLogP5.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.17
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-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate with MolForge

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Related Compounds

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 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-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 56634510
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 (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 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70531867
methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57063840
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
[(1S,2R,3R,4R)-3-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-2-(7-methoxy-7-oxoheptyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 13080756
methyl (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E,3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67869309
methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate (CID 56608287) is methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](C=C[C@@H](O)C(C)CC=C(C)C)[C@H](O)C[C@@H]1Br.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate?
The InChIKey is RSQSWXBEFSCOQL-XKYVVYCSSA-N. The full InChI is InChI=1S/C23H39BrO4/c1-16(2)11-12-17(3)21(25)14-13-19-18(20(24)15-22(19)26)9-7-5-6-8-10-23(27)28-4/h11,13-14,17-22,25-26H,5-10,12,15H2,1-4H3/t17?,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate has a molecular weight of 459.47 g/mol, XLogP of 5.17, 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-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate is sourced from PubChem (CID 56608287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).