(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one

C20H18O4 — CID 57384686

IUPAC(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one
SMILESO=C1C[C@H]2O[C@@H]3[C@@H](c4ccccc4)c4ccccc4CO[C@@H]3[C@H]2O1
InChIInChI=1S/C20H18O4/c21-16-10-15-18(24-16)20-19(23-15)17(12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-22-20/h1-9,15,17-20H,10-11H2/t15-,17+,18+,19-,20-/m1/s1
InChIKeyQCAVTTYSHUKHBB-DABHTEOTSA-N
MW322.36 g/mol
LogP2.80
Rot. Bonds1

About (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one

(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one (PubChem CID 57384686) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one.

Molecular Properties

Compound Name(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one
PubChem CID57384686
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one
SMILESO=C1C[C@H]2O[C@@H]3[C@@H](c4ccccc4)c4ccccc4CO[C@@H]3[C@H]2O1
InChIInChI=1S/C20H18O4/c21-16-10-15-18(24-16)20-19(23-15)17(12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-22-20/h1-9,15,17-20H,10-11H2/t15-,17+,18+,19-,20-/m1/s1
InChIKeyQCAVTTYSHUKHBB-DABHTEOTSA-N
XLogP2.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one?
The IUPAC name of (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one (CID 57384686) is (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one.
What is the SMILES notation for (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one?
The canonical SMILES for (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one is O=C1C[C@H]2O[C@@H]3[C@@H](c4ccccc4)c4ccccc4CO[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one?
The InChIKey is QCAVTTYSHUKHBB-DABHTEOTSA-N. The full InChI is InChI=1S/C20H18O4/c21-16-10-15-18(24-16)20-19(23-15)17(12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-22-20/h1-9,15,17-20H,10-11H2/t15-,17+,18+,19-,20-/m1/s1.
What are the key properties of (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one?
(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one has a molecular weight of 322.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one is sourced from PubChem (CID 57384686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).