methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate

C25H40O7 — CID 118713853

IUPACmethyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](/C=C/CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10+,16-15+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyYFKVHMFAMUUTDI-GPBHJIBISA-N
MW452.59 g/mol
LogP4.27
Rot. Bonds14

About methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate

methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate (PubChem CID 118713853) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate
PubChem CID118713853
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Namemethyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](/C=C/CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10+,16-15+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyYFKVHMFAMUUTDI-GPBHJIBISA-N
XLogP4.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate (CID 118713853) is methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](/C=C/CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate?
The InChIKey is YFKVHMFAMUUTDI-GPBHJIBISA-N. The full InChI is InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10+,16-15+/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate?
methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate has a molecular weight of 452.59 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate is sourced from PubChem (CID 118713853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).