(2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol

C10H17NO5 — CID 118227947

IUPAC(2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1CO[C@@H](O)C[C@@H]12
InChIInChI=1S/C10H17NO5/c1-13-10-9-11(2-3-14-10)6-4-8(12)15-5-7(6)16-9/h6-10,12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m0/s1
InChIKeyGZDLSJCCXGJEEK-CHHOWFRJSA-N
MW231.25 g/mol
LogP-0.88
Rot. Bonds1

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

(2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol (PubChem CID 118227947) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol.

Molecular Properties

Compound Name(2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol
PubChem CID118227947
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1CO[C@@H](O)C[C@@H]12
InChIInChI=1S/C10H17NO5/c1-13-10-9-11(2-3-14-10)6-4-8(12)15-5-7(6)16-9/h6-10,12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m0/s1
InChIKeyGZDLSJCCXGJEEK-CHHOWFRJSA-N
XLogP-0.88
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol?
The IUPAC name of (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol (CID 118227947) is (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol.
What is the SMILES notation for (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol?
The canonical SMILES for (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol is CO[C@H]1OCCN2[C@@H]1O[C@@H]1CO[C@@H](O)C[C@@H]12.
What is the InChIKey of (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol?
The InChIKey is GZDLSJCCXGJEEK-CHHOWFRJSA-N. The full InChI is InChI=1S/C10H17NO5/c1-13-10-9-11(2-3-14-10)6-4-8(12)15-5-7(6)16-9/h6-10,12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m0/s1.
What are the key properties of (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol?
(2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol has a molecular weight of 231.25 g/mol, XLogP of -0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7S,9R,10S)-10-methoxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-ol is sourced from PubChem (CID 118227947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).