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

C25H42O7 — CID 118713852

IUPACmethyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O7/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/h15-16,20-24,28H,5-14,17H2,1-4H3/b16-15+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyUCDVJJUZUIUYBP-WUSXKSSPSA-N
MW454.60 g/mol
LogP4.50
Rot. Bonds15

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

methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate (PubChem CID 118713852) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate
PubChem CID118713852
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O7/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/h15-16,20-24,28H,5-14,17H2,1-4H3/b16-15+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyUCDVJJUZUIUYBP-WUSXKSSPSA-N
XLogP4.50
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.50
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 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate (CID 118713852) is methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate?
The InChIKey is UCDVJJUZUIUYBP-WUSXKSSPSA-N. The full InChI is InChI=1S/C25H42O7/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/h15-16,20-24,28H,5-14,17H2,1-4H3/b16-15+/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate has a molecular weight of 454.60 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 118713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).