methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate

C26H36O5 — CID 22820070

IUPACmethyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1C#C[C@@](C)(O)CCc1ccc(C)cc1
InChIInChI=1S/C26H36O5/c1-19-10-12-20(13-11-19)14-16-26(2,30)17-15-22-21(23(27)18-24(22)28)8-6-4-5-7-9-25(29)31-3/h10-13,21-22,24,28,30H,4-9,14,16,18H2,1-3H3/t21-,22-,24+,26+/m1/s1
InChIKeyYMBJVBMWCKBZKQ-IDKQNPPTSA-N
MW428.57 g/mol
LogP3.76
Rot. Bonds10

About methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22820070) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
PubChem CID22820070
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namemethyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1C#C[C@@](C)(O)CCc1ccc(C)cc1
InChIInChI=1S/C26H36O5/c1-19-10-12-20(13-11-19)14-16-26(2,30)17-15-22-21(23(27)18-24(22)28)8-6-4-5-7-9-25(29)31-3/h10-13,21-22,24,28,30H,4-9,14,16,18H2,1-3H3/t21-,22-,24+,26+/m1/s1
InChIKeyYMBJVBMWCKBZKQ-IDKQNPPTSA-N
XLogP3.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-5-(4-methoxyphenyl)-3-methylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820075
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 12851276
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
CID 21423427
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate (CID 22820070) is methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1C#C[C@@](C)(O)CCc1ccc(C)cc1.
What is the InChIKey of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is YMBJVBMWCKBZKQ-IDKQNPPTSA-N. The full InChI is InChI=1S/C26H36O5/c1-19-10-12-20(13-11-19)14-16-26(2,30)17-15-22-21(23(27)18-24(22)28)8-6-4-5-7-9-25(29)31-3/h10-13,21-22,24,28,30H,4-9,14,16,18H2,1-3H3/t21-,22-,24+,26+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 428.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22820070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).