methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C22H36O6 — CID 138626106

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESC=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C22H36O6/c1-4-17-18(11-7-5-6-8-12-21(24)25-3)20(27-16(2)23)15-19(17)28-22-13-9-10-14-26-22/h4,17-20,22H,1,5-15H2,2-3H3/t17-,18-,19-,20+,22?/m1/s1
InChIKeyIZWCTWVKEKNDJW-LBZTZSLCSA-N
MW396.52 g/mol
LogP4.17
Rot. Bonds11

About methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 138626106) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID138626106
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESC=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C22H36O6/c1-4-17-18(11-7-5-6-8-12-21(24)25-3)20(27-16(2)23)15-19(17)28-22-13-9-10-14-26-22/h4,17-20,22H,1,5-15H2,2-3H3/t17-,18-,19-,20+,22?/m1/s1
InChIKeyIZWCTWVKEKNDJW-LBZTZSLCSA-N
XLogP4.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 138626106) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate is C=C[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is IZWCTWVKEKNDJW-LBZTZSLCSA-N. The full InChI is InChI=1S/C22H36O6/c1-4-17-18(11-7-5-6-8-12-21(24)25-3)20(27-16(2)23)15-19(17)28-22-13-9-10-14-26-22/h4,17-20,22H,1,5-15H2,2-3H3/t17-,18-,19-,20+,22?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 396.52 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 138626106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).