(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

C23H21ClO6 — CID 24824662

IUPAC(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESO=C1/C=C/CCC2OC2C[C@H](c2ccccc2)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C23H21ClO6/c24-22-15-10-14(25)8-4-5-9-18-20(29-18)12-19(13-6-2-1-3-7-13)30-23(28)21(15)16(26)11-17(22)27/h1-4,6-8,11,18-20,26-27H,5,9-10,12H2/b8-4+/t18?,19-,20?/m1/s1
InChIKeyOEIFZZKUIDQWKO-OKPZAXISSA-N
MW428.87 g/mol
LogP4.27
Rot. Bonds1

About (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (PubChem CID 24824662) has the molecular formula C23H21ClO6 and a molecular weight of 428.87 g/mol. Its IUPAC name is (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.

Molecular Properties

Compound Name(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
PubChem CID24824662
Molecular FormulaC23H21ClO6
Molecular Weight428.87 g/mol
Exact Mass428.10
IUPAC Name(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESO=C1/C=C/CCC2OC2C[C@H](c2ccccc2)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C23H21ClO6/c24-22-15-10-14(25)8-4-5-9-18-20(29-18)12-19(13-6-2-1-3-7-13)30-23(28)21(15)16(26)11-17(22)27/h1-4,6-8,11,18-20,26-27H,5,9-10,12H2/b8-4+/t18?,19-,20?/m1/s1
InChIKeyOEIFZZKUIDQWKO-OKPZAXISSA-N
XLogP4.27
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The IUPAC name of (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (CID 24824662) is (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.
What is the SMILES notation for (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The canonical SMILES for (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is O=C1/C=C/CCC2OC2C[C@H](c2ccccc2)OC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The InChIKey is OEIFZZKUIDQWKO-OKPZAXISSA-N. The full InChI is InChI=1S/C23H21ClO6/c24-22-15-10-14(25)8-4-5-9-18-20(29-18)12-19(13-6-2-1-3-7-13)30-23(28)21(15)16(26)11-17(22)27/h1-4,6-8,11,18-20,26-27H,5,9-10,12H2/b8-4+/t18?,19-,20?/m1/s1.
What are the key properties of (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione has a molecular weight of 428.87 g/mol, XLogP of 4.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is sourced from PubChem (CID 24824662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).