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

C23H21NO6 — CID 143627500

IUPAC(4R,11E)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESO=Nc1cc(O)c2c(c1)CC(=O)/C=C/CCC1OC1C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C23H21NO6/c25-17-8-4-5-9-19-21(29-19)13-20(14-6-2-1-3-7-14)30-23(27)22-15(11-17)10-16(24-28)12-18(22)26/h1-4,6-8,10,12,19-21,26H,5,9,11,13H2/b8-4+/t19?,20-,21?/m1/s1
InChIKeyQYJZPZTUAVHHAN-HTHCSUFISA-N
MW407.42 g/mol
LogP4.31
Rot. Bonds2

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

(4R,11E)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (PubChem CID 143627500) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (4R,11E)-19-hydroxy-17-nitroso-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)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
PubChem CID143627500
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(4R,11E)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESO=Nc1cc(O)c2c(c1)CC(=O)/C=C/CCC1OC1C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C23H21NO6/c25-17-8-4-5-9-19-21(29-19)13-20(14-6-2-1-3-7-14)30-23(27)22-15(11-17)10-16(24-28)12-18(22)26/h1-4,6-8,10,12,19-21,26H,5,9,11,13H2/b8-4+/t19?,20-,21?/m1/s1
InChIKeyQYJZPZTUAVHHAN-HTHCSUFISA-N
XLogP4.31
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 88571435
(4R,6R,8R,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 101254439
17,19-dihydroxy-4-methyl-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 163037258
(4R,10E)-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 59743074
(10E)-15-chloro-16,18-dihydroxy-6-methyl-4-phenyl-3,7-dioxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 131970706
(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione
CID 143852736
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione
CID 72833781
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
CID 10400162
(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 162917083
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
(4R,6E,10E)-16,18-dihydroxy-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158285184

Frequently Asked Questions

What is the IUPAC name of (4R,11E)-19-hydroxy-17-nitroso-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)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (CID 143627500) is (4R,11E)-19-hydroxy-17-nitroso-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)-19-hydroxy-17-nitroso-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)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is O=Nc1cc(O)c2c(c1)CC(=O)/C=C/CCC1OC1C[C@H](c1ccccc1)OC2=O.
What is the InChIKey of (4R,11E)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The InChIKey is QYJZPZTUAVHHAN-HTHCSUFISA-N. The full InChI is InChI=1S/C23H21NO6/c25-17-8-4-5-9-19-21(29-19)13-20(14-6-2-1-3-7-14)30-23(27)22-15(11-17)10-16(24-28)12-18(22)26/h1-4,6-8,10,12,19-21,26H,5,9,11,13H2/b8-4+/t19?,20-,21?/m1/s1.
What are the key properties of (4R,11E)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
(4R,11E)-19-hydroxy-17-nitroso-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 407.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11E)-19-hydroxy-17-nitroso-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 143627500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).