methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C21H32O7 — CID 11811373

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H32O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h3,5,14,16-19,21H,4,6-13H2,1-2H3/b5-3-/t16-,17-,18+,19-,21?/m1/s1
InChIKeyIFRGKGVYYRVIFV-UDSQWYCDSA-N
MW396.48 g/mol
LogP2.95
Rot. Bonds10

About methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 11811373) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID11811373
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H32O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h3,5,14,16-19,21H,4,6-13H2,1-2H3/b5-3-/t16-,17-,18+,19-,21?/m1/s1
InChIKeyIFRGKGVYYRVIFV-UDSQWYCDSA-N
XLogP2.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 11811373) is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is IFRGKGVYYRVIFV-UDSQWYCDSA-N. The full InChI is InChI=1S/C21H32O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h3,5,14,16-19,21H,4,6-13H2,1-2H3/b5-3-/t16-,17-,18+,19-,21?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 396.48 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11811373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).