(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C27H36N2O5 — CID 58373243

IUPAC(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1cc(C)c2c(c1)CC(=N/OCC(=O)N1CC(C)OC(C)C1)/C=C/CC/C=C/CCOC2=O
InChIInChI=1S/C27H36N2O5/c1-19-13-20(2)26-23(14-19)15-24(11-9-7-5-6-8-10-12-32-27(26)31)28-33-18-25(30)29-16-21(3)34-22(4)17-29/h6,8-9,11,13-14,21-22H,5,7,10,12,15-18H2,1-4H3/b8-6+,11-9+,28-24+
InChIKeyPZVKHFVNAYICTB-VYHPIFJYSA-N
MW468.59 g/mol
LogP4.31
Rot. Bonds3

About (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 58373243) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
PubChem CID58373243
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1cc(C)c2c(c1)CC(=N/OCC(=O)N1CC(C)OC(C)C1)/C=C/CC/C=C/CCOC2=O
InChIInChI=1S/C27H36N2O5/c1-19-13-20(2)26-23(14-19)15-24(11-9-7-5-6-8-10-12-32-27(26)31)28-33-18-25(30)29-16-21(3)34-22(4)17-29/h6,8-9,11,13-14,21-22H,5,7,10,12,15-18H2,1-4H3/b8-6+,11-9+,28-24+
InChIKeyPZVKHFVNAYICTB-VYHPIFJYSA-N
XLogP4.31
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The IUPAC name of (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 58373243) is (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.
What is the SMILES notation for (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The canonical SMILES for (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is Cc1cc(C)c2c(c1)CC(=N/OCC(=O)N1CC(C)OC(C)C1)/C=C/CC/C=C/CCOC2=O.
What is the InChIKey of (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The InChIKey is PZVKHFVNAYICTB-VYHPIFJYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19-13-20(2)26-23(14-19)15-24(11-9-7-5-6-8-10-12-32-27(26)31)28-33-18-25(30)29-16-21(3)34-22(4)17-29/h6,8-9,11,13-14,21-22H,5,7,10,12,15-18H2,1-4H3/b8-6+,11-9+,28-24+.
What are the key properties of (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 468.59 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 58373243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).