ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate

C20H32O9 — CID 131751966

IUPACethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
SMILESCCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+
InChIKeyDALGUVBWVCFIPV-ONEGZZNKSA-N
MW416.47 g/mol
LogP-0.31
Rot. Bonds10

About ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate

ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate (PubChem CID 131751966) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
PubChem CID131751966
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Nameethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
SMILESCCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+
InChIKeyDALGUVBWVCFIPV-ONEGZZNKSA-N
XLogP-0.31
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate?
The IUPAC name of ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate (CID 131751966) is ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate is CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate?
The InChIKey is DALGUVBWVCFIPV-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+.
What are the key properties of ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate?
ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate has a molecular weight of 416.47 g/mol, XLogP of -0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 131751966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).