(1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one

C10H15NO5 — CID 171346458

IUPAC(1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H]3NC(=O)O[C@H]3C[C@@H]2O1
InChIInChI=1S/C10H15NO5/c1-10(2)15-5-3-4-6(11-9(13)14-4)7(12)8(5)16-10/h4-8,12H,3H2,1-2H3,(H,11,13)/t4-,5-,6-,7-,8-/m0/s1
InChIKeyVGKKIDVQXUFYEJ-WXUMCUSRSA-N
MW229.23 g/mol
LogP-0.25
Rot. Bonds

About (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one

(1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one (PubChem CID 171346458) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one.

Molecular Properties

Compound Name(1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one
PubChem CID171346458
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H]3NC(=O)O[C@H]3C[C@@H]2O1
InChIInChI=1S/C10H15NO5/c1-10(2)15-5-3-4-6(11-9(13)14-4)7(12)8(5)16-10/h4-8,12H,3H2,1-2H3,(H,11,13)/t4-,5-,6-,7-,8-/m0/s1
InChIKeyVGKKIDVQXUFYEJ-WXUMCUSRSA-N
XLogP-0.25
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one?
The IUPAC name of (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one (CID 171346458) is (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one.
What is the SMILES notation for (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one?
The canonical SMILES for (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one is CC1(C)O[C@@H]2[C@@H](O)[C@H]3NC(=O)O[C@H]3C[C@@H]2O1.
What is the InChIKey of (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one?
The InChIKey is VGKKIDVQXUFYEJ-WXUMCUSRSA-N. The full InChI is InChI=1S/C10H15NO5/c1-10(2)15-5-3-4-6(11-9(13)14-4)7(12)8(5)16-10/h4-8,12H,3H2,1-2H3,(H,11,13)/t4-,5-,6-,7-,8-/m0/s1.
What are the key properties of (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one?
(1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one has a molecular weight of 229.23 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7S,9S)-2-hydroxy-5,5-dimethyl-4,6,10-trioxa-12-azatricyclo[7.3.0.03,7]dodecan-11-one is sourced from PubChem (CID 171346458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).