3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol

C14H25NO6 — CID 126702957

IUPAC3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](OCCCO)C[C@@H]12
InChIInChI=1S/C14H25NO6/c1-9-12-10(8-11(20-9)18-6-3-5-16)15-4-7-19-14(17-2)13(15)21-12/h9-14,16H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14-/m0/s1
InChIKeyDCLJRNHGVGLDFK-KKKKKVIPSA-N
MW303.36 g/mol
LogP-0.08
Rot. Bonds5

About 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol

3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol (PubChem CID 126702957) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol
PubChem CID126702957
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](OCCCO)C[C@@H]12
InChIInChI=1S/C14H25NO6/c1-9-12-10(8-11(20-9)18-6-3-5-16)15-4-7-19-14(17-2)13(15)21-12/h9-14,16H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14-/m0/s1
InChIKeyDCLJRNHGVGLDFK-KKKKKVIPSA-N
XLogP-0.08
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol (CID 126702957) is 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol is CO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](OCCCO)C[C@@H]12.
What is the InChIKey of 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol?
The InChIKey is DCLJRNHGVGLDFK-KKKKKVIPSA-N. The full InChI is InChI=1S/C14H25NO6/c1-9-12-10(8-11(20-9)18-6-3-5-16)15-4-7-19-14(17-2)13(15)21-12/h9-14,16H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14-/m0/s1.
What are the key properties of 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol?
3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol has a molecular weight of 303.36 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]propan-1-ol is sourced from PubChem (CID 126702957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).