(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione

C17H19ClO5 — CID 24916788

IUPAC(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
SMILESO=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
InChIKeyYUZYDHRGGDTZLG-DUXPYHPUSA-N
MW338.79 g/mol
LogP3.54
Rot. Bonds

About (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione

(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione (PubChem CID 24916788) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione.

Molecular Properties

Compound Name(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
PubChem CID24916788
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
SMILESO=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
InChIKeyYUZYDHRGGDTZLG-DUXPYHPUSA-N
XLogP3.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
The IUPAC name of (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione (CID 24916788) is (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione.
What is the SMILES notation for (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
The canonical SMILES for (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione is O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
The InChIKey is YUZYDHRGGDTZLG-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+.
What are the key properties of (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione?
(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione has a molecular weight of 338.79 g/mol, XLogP of 3.54, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione is sourced from PubChem (CID 24916788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).