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

C28H46O7 — CID 22794411

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H46O7/c1-4-5-8-13-22(30)17-18-24-23(14-9-6-7-10-15-27(31)32-3)25(34-21(2)29)20-26(24)35-28-16-11-12-19-33-28/h17-18,23-26,28H,4-16,19-20H2,1-3H3/b18-17+/t23-,24-,25+,26-,28?/m1/s1
InChIKeyNYNXRXHRQQTULD-VPTSOSRISA-N
MW494.67 g/mol
LogP5.69
Rot. Bonds16

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

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate (PubChem CID 22794411) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate
PubChem CID22794411
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H46O7/c1-4-5-8-13-22(30)17-18-24-23(14-9-6-7-10-15-27(31)32-3)25(34-21(2)29)20-26(24)35-28-16-11-12-19-33-28/h17-18,23-26,28H,4-16,19-20H2,1-3H3/b18-17+/t23-,24-,25+,26-,28?/m1/s1
InChIKeyNYNXRXHRQQTULD-VPTSOSRISA-N
XLogP5.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate (CID 22794411) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate is CCCCCC(=O)/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-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is NYNXRXHRQQTULD-VPTSOSRISA-N. The full InChI is InChI=1S/C28H46O7/c1-4-5-8-13-22(30)17-18-24-23(14-9-6-7-10-15-27(31)32-3)25(34-21(2)29)20-26(24)35-28-16-11-12-19-33-28/h17-18,23-26,28H,4-16,19-20H2,1-3H3/b18-17+/t23-,24-,25+,26-,28?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 494.67 g/mol, XLogP of 5.69, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 22794411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).