Purpurolide E

C14H16O5 — CID 170989021

IUPAC—
SMILESC[C@]12O[C@H]1[C@]1(OC[C@@]3(C4C=CCC3C4)[C@H]1O)OC2=O
InChIInChI=1S/C14H16O5/c1-12-10(18-12)14(19-11(12)16)9(15)13(6-17-14)7-3-2-4-8(13)5-7/h2-3,7-10,15H,4-6H2,1H3/t7?,8?,9-,10-,12+,13+,14-/m1/s1
InChIKeyXZCNIFLXWCLEDJ-MNHOAAQLSA-N
MW264.28 g/mol
LogP0.37
Rot. Bonds

About Purpurolide E

Purpurolide E (PubChem CID 170989021) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol.

Molecular Properties

Compound NamePurpurolide E
PubChem CID170989021
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name—
SMILESC[C@]12O[C@H]1[C@]1(OC[C@@]3(C4C=CCC3C4)[C@H]1O)OC2=O
InChIInChI=1S/C14H16O5/c1-12-10(18-12)14(19-11(12)16)9(15)13(6-17-14)7-3-2-4-8(13)5-7/h2-3,7-10,15H,4-6H2,1H3/t7?,8?,9-,10-,12+,13+,14-/m1/s1
InChIKeyXZCNIFLXWCLEDJ-MNHOAAQLSA-N
XLogP0.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Purpurolide E?
The IUPAC name of Purpurolide E (CID 170989021) is not available.
What is the SMILES notation for Purpurolide E?
The canonical SMILES for Purpurolide E is C[C@]12O[C@H]1[C@]1(OC[C@@]3(C4C=CCC3C4)[C@H]1O)OC2=O.
What is the InChIKey of Purpurolide E?
The InChIKey is XZCNIFLXWCLEDJ-MNHOAAQLSA-N. The full InChI is InChI=1S/C14H16O5/c1-12-10(18-12)14(19-11(12)16)9(15)13(6-17-14)7-3-2-4-8(13)5-7/h2-3,7-10,15H,4-6H2,1H3/t7?,8?,9-,10-,12+,13+,14-/m1/s1.
What are the key properties of Purpurolide E?
Purpurolide E has a molecular weight of 264.28 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Purpurolide E is sourced from PubChem (CID 170989021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).