(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C20H33NO5 — CID 7078317

IUPAC(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCOC(CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC
InChIInChI=1S/C20H33NO5/c1-12-7-6-8-19(2)9-14-16(17-20(12,19)26-17)13(18(22)25-14)10-21(3)11-15(23-4)24-5/h12-17H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19+,20-/m0/s1
InChIKeyVDNOZODENXPGDB-VEPVZFAASA-N
MW367.49 g/mol
LogP2.06
Rot. Bonds6

About (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 7078317) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID7078317
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCOC(CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC
InChIInChI=1S/C20H33NO5/c1-12-7-6-8-19(2)9-14-16(17-20(12,19)26-17)13(18(22)25-14)10-21(3)11-15(23-4)24-5/h12-17H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19+,20-/m0/s1
InChIKeyVDNOZODENXPGDB-VEPVZFAASA-N
XLogP2.06
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 7078317) is (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is COC(CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC.
What is the InChIKey of (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is VDNOZODENXPGDB-VEPVZFAASA-N. The full InChI is InChI=1S/C20H33NO5/c1-12-7-6-8-19(2)9-14-16(17-20(12,19)26-17)13(18(22)25-14)10-21(3)11-15(23-4)24-5/h12-17H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19+,20-/m0/s1.
What are the key properties of (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 367.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 7078317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).