(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione

C16H17ClO5 — CID 11963551

IUPAC(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
SMILESO=C1CCC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
InChIKeyAQKZYZQONWDDLS-IWQZZHSRSA-N
MW324.76 g/mol
LogP3.15
Rot. Bonds

About (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione

(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione (PubChem CID 11963551) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione.

Molecular Properties

Compound Name(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
PubChem CID11963551
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione
SMILESO=C1CCC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
InChIKeyAQKZYZQONWDDLS-IWQZZHSRSA-N
XLogP3.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione?
The IUPAC name of (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione (CID 11963551) is (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione.
What is the SMILES notation for (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione?
The canonical SMILES for (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione is O=C1CCC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione?
The InChIKey is AQKZYZQONWDDLS-IWQZZHSRSA-N. The full InChI is InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-.
What are the key properties of (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione?
(6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione has a molecular weight of 324.76 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,11-dione is sourced from PubChem (CID 11963551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).