1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one

C23H26O3 — CID 15474869

IUPAC1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one
SMILESCCC(=O)c1cc2c(OC)c(c1)CCc1ccc(cc1C(=O)CC)CC2
InChIInChI=1S/C23H26O3/c1-4-21(24)19-13-17-9-7-15-6-8-16(20(12-15)22(25)5-2)10-11-18(14-19)23(17)26-3/h6,8,12-14H,4-5,7,9-11H2,1-3H3
InChIKeyZBHJCSJKACYFGZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.76
Rot. Bonds5

About 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one

1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one (PubChem CID 15474869) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one.

Molecular Properties

Compound Name1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one
PubChem CID15474869
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one
SMILESCCC(=O)c1cc2c(OC)c(c1)CCc1ccc(cc1C(=O)CC)CC2
InChIInChI=1S/C23H26O3/c1-4-21(24)19-13-17-9-7-15-6-8-16(20(12-15)22(25)5-2)10-11-18(14-19)23(17)26-3/h6,8,12-14H,4-5,7,9-11H2,1-3H3
InChIKeyZBHJCSJKACYFGZ-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one?
The IUPAC name of 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one (CID 15474869) is 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one.
What is the SMILES notation for 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one?
The canonical SMILES for 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one is CCC(=O)c1cc2c(OC)c(c1)CCc1ccc(cc1C(=O)CC)CC2.
What is the InChIKey of 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one?
The InChIKey is ZBHJCSJKACYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-4-21(24)19-13-17-9-7-15-6-8-16(20(12-15)22(25)5-2)10-11-18(14-19)23(17)26-3/h6,8,12-14H,4-5,7,9-11H2,1-3H3.
What are the key properties of 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one?
1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-methoxy-12-propanoyl-6-tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaenyl)propan-1-one is sourced from PubChem (CID 15474869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).