methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

C26H42O6 — CID 70628190

IUPACmethyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@H]1C=CCCCCCCO
InChIInChI=1S/C26H42O6/c1-30-25(29)16-10-6-5-8-14-21-22(15-9-4-2-3-7-12-18-27)24(20-23(21)28)32-26-17-11-13-19-31-26/h5,8-9,15,21-22,24,26-27H,2-4,6-7,10-14,16-20H2,1H3/b8-5-,15-9?/t21-,22+,24-,26?/m1/s1
InChIKeySMTGZOCYVJELPQ-AYIJOYRLSA-N
MW450.62 g/mol
LogP4.89
Rot. Bonds15

About methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70628190) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
PubChem CID70628190
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Namemethyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@H]1C=CCCCCCCO
InChIInChI=1S/C26H42O6/c1-30-25(29)16-10-6-5-8-14-21-22(15-9-4-2-3-7-12-18-27)24(20-23(21)28)32-26-17-11-13-19-31-26/h5,8-9,15,21-22,24,26-27H,2-4,6-7,10-14,16-20H2,1H3/b8-5-,15-9?/t21-,22+,24-,26?/m1/s1
InChIKeySMTGZOCYVJELPQ-AYIJOYRLSA-N
XLogP4.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
CID 70576514
(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588482
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70600397
methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
CID 70634653
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
CID 70670706
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (CID 70628190) is methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@H]1C=CCCCCCCO.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is SMTGZOCYVJELPQ-AYIJOYRLSA-N. The full InChI is InChI=1S/C26H42O6/c1-30-25(29)16-10-6-5-8-14-21-22(15-9-4-2-3-7-12-18-27)24(20-23(21)28)32-26-17-11-13-19-31-26/h5,8-9,15,21-22,24,26-27H,2-4,6-7,10-14,16-20H2,1H3/b8-5-,15-9?/t21-,22+,24-,26?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 450.62 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70628190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).