2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide

C19H33NO4 — CID 123768946

IUPAC2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide
SMILESCNC(=O)CO[C@H]1[C@H](C)C=C(C)COCCCCCC=C[C@@H]1OC
InChIInChI=1S/C19H33NO4/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21)/t16-,17+,19+/m1/s1
InChIKeyMVRVMHUEQRTZFJ-AOIWGVFYSA-N
MW339.48 g/mol
LogP2.86
Rot. Bonds4

About 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide

2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide (PubChem CID 123768946) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide
PubChem CID123768946
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide
SMILESCNC(=O)CO[C@H]1[C@H](C)C=C(C)COCCCCCC=C[C@@H]1OC
InChIInChI=1S/C19H33NO4/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21)/t16-,17+,19+/m1/s1
InChIKeyMVRVMHUEQRTZFJ-AOIWGVFYSA-N
XLogP2.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide (CID 123768946) is 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide is CNC(=O)CO[C@H]1[C@H](C)C=C(C)COCCCCCC=C[C@@H]1OC.
What is the InChIKey of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
The InChIKey is MVRVMHUEQRTZFJ-AOIWGVFYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21)/t16-,17+,19+/m1/s1.
What are the key properties of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide has a molecular weight of 339.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 123768946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).