methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate

C25H44O5 — CID 57072337

IUPACmethyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
SMILESCCCCO[C@H]1CCC(O)(CCCCC=CC(=O)OC)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C25H44O5/c1-3-4-21-30-23-17-19-25(28,18-13-9-8-12-16-24(27)29-2)22(23)15-11-7-5-6-10-14-20-26/h11-12,15-16,22-23,26,28H,3-10,13-14,17-21H2,1-2H3/t22-,23+,25?/m1/s1
InChIKeyWTAOEFUSNZBYKB-QRKINALSSA-N
MW424.62 g/mol
LogP5.10
Rot. Bonds17

About methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate

methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate (PubChem CID 57072337) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
PubChem CID57072337
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Namemethyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
SMILESCCCCO[C@H]1CCC(O)(CCCCC=CC(=O)OC)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C25H44O5/c1-3-4-21-30-23-17-19-25(28,18-13-9-8-12-16-24(27)29-2)22(23)15-11-7-5-6-10-14-20-26/h11-12,15-16,22-23,26,28H,3-10,13-14,17-21H2,1-2H3/t22-,23+,25?/m1/s1
InChIKeyWTAOEFUSNZBYKB-QRKINALSSA-N
XLogP5.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate (CID 57072337) is methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate is CCCCO[C@H]1CCC(O)(CCCCC=CC(=O)OC)[C@@H]1C=CCCCCCCO.
What is the InChIKey of methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The InChIKey is WTAOEFUSNZBYKB-QRKINALSSA-N. The full InChI is InChI=1S/C25H44O5/c1-3-4-21-30-23-17-19-25(28,18-13-9-8-12-16-24(27)29-2)22(23)15-11-7-5-6-10-14-20-26/h11-12,15-16,22-23,26,28H,3-10,13-14,17-21H2,1-2H3/t22-,23+,25?/m1/s1.
What are the key properties of methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate has a molecular weight of 424.62 g/mol, XLogP of 5.10, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 57072337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).