[(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate

C23H20O6 — CID 162893780

IUPAC[(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2c3oc(-c4ccccc4)cc(=O)c3-c3ccoc3[C@H]2OC1(C)C
InChIInChI=1S/C23H20O6/c1-12(24)27-22-18-20-17(14-9-10-26-19(14)21(18)29-23(22,2)3)15(25)11-16(28-20)13-7-5-4-6-8-13/h4-11,18,21-22H,1-3H3/t18-,21-,22+/m0/s1
InChIKeyLRKIXOZDMXDDBU-YUXAGFNASA-N
MW392.41 g/mol
LogP4.45
Rot. Bonds2

About [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate

[(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate (PubChem CID 162893780) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate.

Molecular Properties

Compound Name[(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate
PubChem CID162893780
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name[(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2c3oc(-c4ccccc4)cc(=O)c3-c3ccoc3[C@H]2OC1(C)C
InChIInChI=1S/C23H20O6/c1-12(24)27-22-18-20-17(14-9-10-26-19(14)21(18)29-23(22,2)3)15(25)11-16(28-20)13-7-5-4-6-8-13/h4-11,18,21-22H,1-3H3/t18-,21-,22+/m0/s1
InChIKeyLRKIXOZDMXDDBU-YUXAGFNASA-N
XLogP4.45
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate?
The IUPAC name of [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate (CID 162893780) is [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate.
What is the SMILES notation for [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate?
The canonical SMILES for [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate is CC(=O)O[C@@H]1[C@H]2c3oc(-c4ccccc4)cc(=O)c3-c3ccoc3[C@H]2OC1(C)C.
What is the InChIKey of [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate?
The InChIKey is LRKIXOZDMXDDBU-YUXAGFNASA-N. The full InChI is InChI=1S/C23H20O6/c1-12(24)27-22-18-20-17(14-9-10-26-19(14)21(18)29-23(22,2)3)15(25)11-16(28-20)13-7-5-4-6-8-13/h4-11,18,21-22H,1-3H3/t18-,21-,22+/m0/s1.
What are the key properties of [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate?
[(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate has a molecular weight of 392.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,10R,11S)-9,9-dimethyl-16-oxo-14-phenyl-5,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,14-tetraen-10-yl] acetate is sourced from PubChem (CID 162893780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).