(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one

C22H20O4 — CID 24871420

IUPAC(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one
SMILESCOc1ccc([C@]23Cc4ccccc4C(O2)C2=C(CCCC2=O)O3)cc1
InChIInChI=1S/C22H20O4/c1-24-16-11-9-15(10-12-16)22-13-14-5-2-3-6-17(14)21(26-22)20-18(23)7-4-8-19(20)25-22/h2-3,5-6,9-12,21H,4,7-8,13H2,1H3/t21?,22-/m0/s1
InChIKeyDLFUHCLEKOLYAQ-KEKNWZKVSA-N
MW348.40 g/mol
LogP4.20
Rot. Bonds2

About (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one

(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one (PubChem CID 24871420) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one.

Molecular Properties

Compound Name(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one
PubChem CID24871420
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one
SMILESCOc1ccc([C@]23Cc4ccccc4C(O2)C2=C(CCCC2=O)O3)cc1
InChIInChI=1S/C22H20O4/c1-24-16-11-9-15(10-12-16)22-13-14-5-2-3-6-17(14)21(26-22)20-18(23)7-4-8-19(20)25-22/h2-3,5-6,9-12,21H,4,7-8,13H2,1H3/t21?,22-/m0/s1
InChIKeyDLFUHCLEKOLYAQ-KEKNWZKVSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one?
The IUPAC name of (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one (CID 24871420) is (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one.
What is the SMILES notation for (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one?
The canonical SMILES for (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one is COc1ccc([C@]23Cc4ccccc4C(O2)C2=C(CCCC2=O)O3)cc1.
What is the InChIKey of (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one?
The InChIKey is DLFUHCLEKOLYAQ-KEKNWZKVSA-N. The full InChI is InChI=1S/C22H20O4/c1-24-16-11-9-15(10-12-16)22-13-14-5-2-3-6-17(14)21(26-22)20-18(23)7-4-8-19(20)25-22/h2-3,5-6,9-12,21H,4,7-8,13H2,1H3/t21?,22-/m0/s1.
What are the key properties of (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one?
(9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one has a molecular weight of 348.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-methoxyphenyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-3-one is sourced from PubChem (CID 24871420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).