(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione

C18H17ClO5 — CID 23377032

IUPAC(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione
SMILESCC1CC2OC2/C=C/C=C/C(=O)Cc2c(Cl)ccc(O)c2C(=O)O1
InChIInChI=1S/C18H17ClO5/c1-10-8-16-15(24-16)5-3-2-4-11(20)9-12-13(19)6-7-14(21)17(12)18(22)23-10/h2-7,10,15-16,21H,8-9H2,1H3/b4-2+,5-3+
InChIKeyXPGZAUSAWFQOON-ZUVMSYQZSA-N
MW348.78 g/mol
LogP2.99
Rot. Bonds

About (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione

(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione (PubChem CID 23377032) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione.

Molecular Properties

Compound Name(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione
PubChem CID23377032
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione
SMILESCC1CC2OC2/C=C/C=C/C(=O)Cc2c(Cl)ccc(O)c2C(=O)O1
InChIInChI=1S/C18H17ClO5/c1-10-8-16-15(24-16)5-3-2-4-11(20)9-12-13(19)6-7-14(21)17(12)18(22)23-10/h2-7,10,15-16,21H,8-9H2,1H3/b4-2+,5-3+
InChIKeyXPGZAUSAWFQOON-ZUVMSYQZSA-N
XLogP2.99
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione?
The IUPAC name of (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione (CID 23377032) is (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione.
What is the SMILES notation for (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione?
The canonical SMILES for (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione is CC1CC2OC2/C=C/C=C/C(=O)Cc2c(Cl)ccc(O)c2C(=O)O1.
What is the InChIKey of (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione?
The InChIKey is XPGZAUSAWFQOON-ZUVMSYQZSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-10-8-16-15(24-16)5-3-2-4-11(20)9-12-13(19)6-7-14(21)17(12)18(22)23-10/h2-7,10,15-16,21H,8-9H2,1H3/b4-2+,5-3+.
What are the key properties of (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione?
(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione has a molecular weight of 348.78 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione is sourced from PubChem (CID 23377032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).