5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H33NO4 — CID 3725399

IUPAC5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CN(CC2C(=O)OC3CC4(C)CCCC(C)C45OC5C32)CC(C)O1
InChIInChI=1S/C21H33NO4/c1-12-6-5-7-20(4)8-16-17(18-21(12,20)26-18)15(19(23)25-16)11-22-9-13(2)24-14(3)10-22/h12-18H,5-11H2,1-4H3
InChIKeyADDHZWLTSYXUMP-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.62
Rot. Bonds2

About 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3725399) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3725399
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CN(CC2C(=O)OC3CC4(C)CCCC(C)C45OC5C32)CC(C)O1
InChIInChI=1S/C21H33NO4/c1-12-6-5-7-20(4)8-16-17(18-21(12,20)26-18)15(19(23)25-16)11-22-9-13(2)24-14(3)10-22/h12-18H,5-11H2,1-4H3
InChIKeyADDHZWLTSYXUMP-UHFFFAOYSA-N
XLogP2.62
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3725399) is 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CN(CC2C(=O)OC3CC4(C)CCCC(C)C45OC5C32)CC(C)O1.
What is the InChIKey of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is ADDHZWLTSYXUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-12-6-5-7-20(4)8-16-17(18-21(12,20)26-18)15(19(23)25-16)11-22-9-13(2)24-14(3)10-22/h12-18H,5-11H2,1-4H3.
What are the key properties of 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 363.50 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 3725399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).